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9
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https://riquim.fq.edu.uy/files/original/51c49aaaa038132d0d2dd5e5b3b8ac11.pdf
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Bibliografía Nacional Química
Description
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Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
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Departamento de Documentación y Biblioteca
RIQUIM
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<strong>Influence of oxygen stoichiometry on the electronic structure of TinO2n-1 Magnéli phases: insights from density function theory</strong>
Subject
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SUBOXIDOS DE TITANIO
ESTEQUIOMETRIA
DFT
TEORIA DEL FUNCIONAL DE LA DENSIDAD
PROPIEDADES ELECTRONICAS
PROPIEDADES OPTICAS
BIBLIOGRAFIA NACIONAL QUIMICA
2026
Abstract
A summary of the resource.
We conducted a theoretical characterization of Magnéli phases of titanium oxides, TinO2n-1 (4 ≤ n ≤ 9), using density functional theory (DFT). These suboxides, often formed as intermediate products during the electrochemical oxidation of Ti foils, are relevant for understanding complex mixtures and potential technological applications. Our analysis reveals that structural shear planes, particularly rutile (121) planes, critically influence electronic properties by concentrating Ti 3d electrons. These electrons induce band splitting, generating pseudogaps and impurity states near the Fermi level. Antiparallel spin configurations were consistently the most stable. For n < 9, increasing n reduced the electronic gap toward rutile's value. In Ti9O17, unpaired Ti3+ ions produced local spin densities, asymmetric magnetic configurations, and additional 3d states at band edges, markedly narrowing the gap. Optical absorption, dominated by O 2p–Ti 3d transitions, shifted toward rutile with higher oxygen content, with optical gaps exceeding electronic ones. Reflectivity and refractive index in the visible range followed a consistent trend: rutile exhibited the highest values, Ti4O7 the lowest, Ti6O11 intermediate, and the remaining suboxides nearly equal higher values.
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<strong>Fernández Werner, Luciana</strong>
<a href="https://exportcvuy.anii.org.uy//cv/?b1240ae61b8631a332d7cbaf333ffaca#7"><strong>Esteves, Martín</strong></a>
<strong>Olivera Rohrer, Melisa</strong>
<a href="https://exportcvuy.anii.org.uy//cv/?2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2"><strong>Faccio, Ricardo</strong></a>
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Physica B Condensed Matterv. 730, 2026. -- e418472
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Elsevier
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2026
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<strong>Información sobre Derechos de Autor</strong><br /><br />(Por favor lea este aviso antes de abrir los documentos u objetos)<br /><br /><strong>La legislación uruguaya protege el derecho </strong>de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006) <br /><br /><strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora
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12 p.
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doi.org/10.1016/j.physb.2026.418472
DFT
Estequiometría
Propiedades electrónicas
Propiedades ópticas
Subóxidos de titanio
Teoría del funcional de la densidad
-
https://riquim.fq.edu.uy/files/original/1b1be5811ea653c72f6c0332d611a821.pdf
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
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Title
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<strong>On the electronic properties of defective graphene buffer layer on 6HeSiC(0001)</strong>
Subject
The topic of the resource
GRAFENO
CARBURO DE SILICIO (SiC)
PROPIEDADES ELECTRONICAS
CALCULOS DFT
BIBLIOGRAFIA NACIONAL QUIMICA
2021
Abstract
A summary of the resource.
Using first-principles calculations we predict that the electronic properties of graphene buffer layer (BL)<br />on silicon carbide (SiC) can be modified by defect-induced itinerant states. Band structures and effective<br />masses of single vacancy (SV), divacancy (DV) and Stone-Wales (SW) defective BL were calculated.<br />Structural reconstruction at the vicinity of defects as well as spin polarization of silicon dangling bonds in the top bilayer SiC and nearby carbons from the BL, give rise to energetically degenerate magnetic states displaying electronic properties completely apart. This is particularly true for the SW and SV defective models where as many as three different magnetic states, turned out to be degenerate, either displaying a semiconductor nature or becoming half-metallic or even metallic. This is in contrast with previously reported results for the perfect BL (PBL) which suggested that most stable degenerate magnetic configurations share a semiconductor nature. On the other hand, for the DV system, the introduction of two<br />vacancies in the BL causes loss of magnetism whereas a band gap of 0.54 eV is opened. Hole effective masses decay upon removal of one and two carbon atoms in the SV and DV systems where an increase in<br />mobility is conceivable, provided current direction is carefully selected.
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<a href="https://exportcvuy.anii.org.uy/cv/?5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea" target="_blank"><strong>Pereyra Huelmo, Claudia</strong></a>
<a href="https://exportcvuy.anii.org.uy/cv/?01ef21f7496c544c81b4727a082c8fdcfd31e4cc6d93ee7b916c9a064b3884b4193634c35d13447a50d0ff7f4537c4c351da938d01e86312f0a43e2d76c3ba2e" target="_blank"><strong>Iribarne, Federico</strong></a>
<a href="https://exportcvuy.anii.org.uy/cv/?5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Elsevier
Date
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2021
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<div class="element-text">
<p dir="ltr"><strong>Información sobre Derechos de Autor</strong></p>
<p dir="ltr"><span>(Por favor lea este aviso antes de abrir los documentos u objetos)</span></p>
<p dir="ltr"><strong>La legislación uruguaya protege el derechode autor</strong><span> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</span></p>
<p><span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong><span> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</span></span></p>
</div>
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<strong id="docs-internal-guid-47fd691f-7fff-211c-e8fd-4144e00d3e31" style="font-weight: normal;"><span style="font-size: 8.747968673706055pt; font-family: Arial; color: #000000; background-color: transparent; font-weight: 400; font-style: normal; font-variant: normal; text-decoration: none; vertical-align: baseline; white-space: pre-wrap;">10.1016/j.cocom.2021.e00538 </span></strong>
Cálculos DFT
Carburo de silicio (SiC)
Grafeno
Propiedades electrónicas
-
https://riquim.fq.edu.uy/files/original/6d71afd0370ed2730845fe95d6422137.pdf
26eae7e0c2a58a43c61fe0694186c6ec
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
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PDF
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Title
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<strong>Elucidating the electronic and magnetic properties of epitaxial graphene grown on SiC with a defective buffer layer</strong>
Subject
The topic of the resource
GRAFENO
CARBURO DE SILICIO (SiC)
PROPIEDADES ELECTRONICAS
PROPIEDADES MAGNETICAS
BIBLIOGRAFIA NACIONAL QUIMICA
2021
Abstract
A summary of the resource.
<p>The epitaxial graphene layer (EG) grown on silicon carbide (SiC) is severely affected by the presence of the underlying graphene buffer layer (BL). However, little information is available on the alteration of the magnetic and electronic properties of the top layer when the BL presents structural defects. Herein, by<br />means of first-principle density functional calculations, we investigate the electronic and magnetic properties of the SiC–BL–EG system, with a single vacancy, divacancy or a Stone–Wales defective buffer layer. Our results indicate that new highly stable magnetic states are observed in the SiC–BL–EG nondefective and defective systems, as compared to the SiC–BL models. In addition, the energy differences among the degenerate magnetic states originally found in the SiC-defective systems are further reduced upon inclusion of the EG layer.<br />Interestingly, for the single-vacancy system, a p-type doping is noticed in the spin down channel of the M = 4 lB configuration. This is in sharp contrast with the n-type doping generally measured for EG. Moreover, charge neutrality was observed in two cases namely, the half-semimetal ferromagnetic configurations of the non-defective and the single-vacancy systems. This result may open new avenues to control the electronic doping of the epitaxial graphene layer via defect engineering.</p>
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<a href="https://exportcvuy.anii.org.uy/cvsni/?urlId=13f3a60e38dc33546da33ffecfc2473cb21e951bc7082ae0cd9550065afb0605e25d5a0f37ec79911d92bdf3d38f6c4d641e6f70642acb8d4af45afce46dba83&convocatoria=21&formato=html" target="_blank"><strong>Pereyra Huelmo, C.</strong></a>
<a href="https://exportcvuy.anii.org.uy/cv/?01ef21f7496c544c81b4727a082c8fdcfd31e4cc6d93ee7b916c9a064b3884b4193634c35d13447a50d0ff7f4537c4c351da938d01e86312f0a43e2d76c3ba2e" target="_blank"><strong>Iribarne, Federico</strong></a>
<a href="https://exportcvuy.anii.org.uy/cv/?5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
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Journal of Materials Science v. 56, 2021. -- pp. 11386–11401
Publisher
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Springer
Date
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2021
Rights
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<strong>Información sobre Derechos de Autor</strong>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho de autor</strong> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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https://doi.org/10.1007/s10853-021-06023-9
Carburo de silicio (SiC)
Grafeno
Propiedades electrónicas
Propiedades magnéticas
-
https://riquim.fq.edu.uy/files/original/b03866a22a9b673a34cafbadf237d002.pdf
0ebebc2e46cd599f97051dd7aefd7031
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
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Pdf
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Title
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<strong>Preparation of In-doped Y2O3 ceramics through a sol-gel process: Effects on the structural and electronic properties</strong>
Subject
The topic of the resource
CERAMICA
SEMICONDUCTORES
PROPIEDADES ELECTRONICAS
SEMICONDUCTORES-IMPUREZAS
PROCESO SOL-GEL
BIBLIOGRAFIA NACIONAL QUIMICA
2020
Abstract
A summary of the resource.
The Pechini-type sol-gel (PSG) process has been used for the preparation of doped oxides due to its capability to overcome most of the difficulties that frequently occur by using other producing methods. In this work we analyze the case of samples of pure and In-doped yttria (Y2O3) prepared by the PSG process. We experimentally characterize the synthesized samples by x-ray diffraction, micro-Raman spectroscopy, electrochemical impedance spectroscopy (EIS), and time-differential perturbed γ-γ angular correlation (PAC) spectroscopy, and we compare these results with those obtained starting from commercial oxide powders. We found that the PSG process can be used to successfully produce doped yttria in the cubic phase, with the impurities substitutionally located at the cationic sites of the structure. By the proposed PSG route, the inclusion of impurities does not affect the particle size nor the resistivity. However, when we compare the PSG samples with other samples produced from commercial powder, we found that the first have lower resistivities at grain interiors. On the other hand, PAC spectroscopy in 111In(→111Cd)-doped yttria allows the study of the dynamic hyperfine interactions observed by the radioactive 111Cd impurity-probe, which can be used to “sense” the host electron availability near the impurities after the electron-capture decay of 111In. Differences between PAC spectra for PSG samples and the commercial powder suggest that the PSG process introduces additional donor defects into the yttria electronic structure, which is consistent with the lower resistivity observed in the PSG samples by EIS spectroscopy.
Creator
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<strong>Richard, Diego</strong>
<strong>Rentería, Mario</strong>
<strong>Carbonari, Arthur W.</strong>
<strong>Romero, Mariano</strong>
<strong>Faccio, Ricardo</strong>
Source
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Ceramics International 2020. --p. 1-8
Publisher
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Elsevier
Date
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2020
Rights
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<strong>Información sobre Derechos de</strong> (Por favor lea este aviso Autorantes de abrir los documentos u objetos) <strong>La legislación uruguaya protege el derecho de autor sobre toda</strong> creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006) ADVERTENCIA - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.
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DOI: 10.1016/j.ceramint.2020.03.161
Cerámica
Proceso Sol-Gel
Propiedades electrónicas
Semiconductores
Semiconductores impurezas
-
https://riquim.fq.edu.uy/files/original/56007b4ef19e638fd46e3900d266cf10.pdf
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
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PDF
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Title
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<strong>Theoretical investigation of various aspects of two dimensional holey boroxine, B3O3</strong>
Subject
The topic of the resource
BERILIO
BORO
PROPIEDADES ELECTRICAS
PROPIEDADES ELECTRONICAS
PROPIEDADES OPTICA
INVESTIGACION TEORICA
BIBLIOGRAFIA NACIONAL QUIMICA
2019
Abstract
A summary of the resource.
By means of first-principles calculations, we study the structural, electronic and mechanical properties of the newly synthesized boron–oxygen holey framework (Chem. Comm. 2018, 54, 3971). It has a planar structure formed by B3O3 hexagons, which are joined via strong covalent boron–boron bonds. The six B3O3 units are connected with six-fold symmetry exhibiting a large hole with a surface area of 23 Å2, which is ideal for the adsorption of alkalis. For neutral alkalis, we found that the adsorption energy of potassium is 14 and 12 kcal mol−1 larger than those determined for sodium and lithium, respectively. In contrast, for alkali cations, there is a clear preference for lithium over sodium and potassium. With regard to its electronic properties, it is an insulator with an electronic band gap of 5.3 eV, at the HSE level of theory. We further investigate the effect of strain on the band gap and find it a less efficient technique to tune the electronic properties. The wide optical gap of B3O3 can be utilized in ultraviolet (UV) applications, such as UV photodetectors, etc. Additionally, the 2D elastic modulus of B3O3 (53.9 N m−1) is larger than that of Be3N2, silicene, and germanene. Besides, we also report bilayer and graphite-like bulk B3O3 and furthermore, find that the optoelectronic properties of the bilayer can be tuned with an external electric field. The great tunability of optical properties from UV to the visible range offers a vast range of applications in optoelectronics.
Creator
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<a title="Curriculum Vitae" href="https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=2ahUKEwjAzt352r_mAhUBErkGHSG_ALIQFjAAegQIBBAG&url=https%3A%2F%2Fexportcvuy.anii.org.uy%2Fcv%2F%3F5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea&usg=AOvVaw1-3bMhJ1paRert553HzPBB" target="_self"><strong>Denis, Pablo A.</strong></a>
<strong>Ullah, Saif<br /></strong>
<strong>Sato, Fernando</strong>
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RSC Advances v. 9, no. 64, 2019. -- p. 37526-37536
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Royal Society of Chemistry
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2019
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona</p>
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DOI:10.1039/C9RA07338H
Berilio
Boro
Investigaciones teóricas
Propiedades electricas
Propiedades electrónicas
Propiedades ópticas
-
https://riquim.fq.edu.uy/files/original/a8e4c84081168ca7f24859ee4c27e67b.pdf
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
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Departamento de Documentación y Biblioteca
RIQUIM
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Title
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<strong>Electric field gradient study on pure and Cd-doped In(111) surfaces : Correlation between experiments at the atomic scale and first-principles calculation</strong>
Subject
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CADMIO
CAMPOS ELECTRICOS
PROPIEDADES ESTRUCTURALES Y ELECTRONICA
PROPIEDADES ELECTRONICAS
TEORIA FUNCIONAL DE LA DENSIDAD
BIBLIOGRAFIA NACIONAL QUIMICA
2019
Abstract
A summary of the resource.
We present a complete all-electron density functional theory/ab initio study of structural and electronic properties at pure In(111) and Cd-doped In(111) surfaces, enabling a deep analysis of the electric field gradient (EFG) in these systems. We explained, from first-principles, results of previously performed key time-differential perturbed γ-γ angular correlations experiments [W. Körner et al., Phys. Rev. Lett. 49, 1735 (1982)] on In111 isotopes (which decay to Cd111 impurity probe-atoms) deposited onto the In(111) surface of thin films under ultrahigh vacuum, adding inactive indium layer by layer, carefully designed to determine the EFG at different depths from the surface. We confirmed the existence of only two hyperfine interactions, one related with Cd111 probes localized at the two more superficial In sites (HFIS), and the other related with probes localized in any of the other inequivalent In sites existing from the surface towards the bulk (HFIB). In the case of HFIS, V33 is oriented normal to the (111) surface, and for HFIB we found a V33 orientation parallel to the [001] axis and coincident with the orientation predicted for both the pure and Cd-doped In bulk (not determined experimentally at present), enabling us to confirm the experimental assignment of HFIB. The axial symmetry that the EFG has in pure and Cd-doped In bulk systems is broken when the surface is generated and is recovered as the probe (In or Cd, respectively) goes deeper from the surface into the bulk. We separated the structural and electronic effects and their sources in the pure and Cd-doped In(111) surface. For the Cd-doped systems we confirm the experimental ratio |V33S/V33B|≈4, showing that light structural modifications have in important impact on the Cd p-states distribution, which governs the V33 behavior. Finally, from the combination of the predicted V33 for the Cd-doped systems as a function of the depth of the Cd localization from the surface with the experimental fractions of HFIS and HFIB, we demonstrated that a single 3-Å active monolayer was enough to explain the origin of these fractions (in discrepancy with the previous interpretation of the experiments), proposing a deposition rate for the inactive In layers, in agreement with the experimental fraction evolution as a function of inactive In deposition.
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<strong>Darriba, Germán N.</strong>
<a title="Curriculum Vitae" href="https://exportcvuy.anii.org.uy/CvEstatico/?urlId=2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2&formato=pdf&convocatoria=21" target="_self"><strong>Faccio, Ricardo.</strong></a>
<strong>Rentería, M.</strong>
Source
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Physical Review B v. 99, no. 19, 2019, -- e195435
Publisher
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American Physical Society
Date
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2019
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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DOI: 10.1103/physrevb.99.195435
Cadmio
Campos Electricos
Propiedades electrónicas
Propiedades estructurales y electronica
-
https://riquim.fq.edu.uy/files/original/d191c8b4e9f3c3b071d75f7a8c8e636a.pdf
e178036d9674f251826713e8851bbff2
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
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Title
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<strong>Unusual enhancement of the adsorption energies of Sodium and Potassium in Sulfur-Nitrogen and Silicon-Boron codoped Graphene</strong>
Subject
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PROPIEDADES ELECTRONICAS
ATOMOS DE CARBON
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2018
Abstract
A summary of the resource.
Herein, we have employed first-principles calculations to investigate the interaction between XY dual-doped graphene (DDG) (X = AL, Si, P, S; Y = B, N, O) and sodium/potassium. The introduction of two dopants alters the adsorption energy (AE) of sodium and potassium with respect to perfect graphene by an average of 0.88 and 0.66 eV, respectively. The systems that display the strongest interactions with the two alkalies assayed are SN and SiB DDG. Although the adsorption energy of sodium on graphene is weaker in comparison to that of potassium, the introduction of these dopants significantly reduces this difference. In effect, in some cases, the AE-K and AE-NA differ by less than 0.05 eV. The protrusion of the 3p dopants out of the graphene plane creates a hole where sodium and potassium can easily be intercalated between two layers of dual-doped graphene. The interlayer distances are reduced by less than 0.4 Å after K intercalation, making the process very favorable. Finally, most importantly, this eminent rise in adsorption energies guarantees exceptional storage capacities at the cost of low doping concentration.
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<strong>Ullah, Saif</strong>
<a title="Curriculum Vitae" href="https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=2ahUKEwjAzt352r_mAhUBErkGHSG_ALIQFjAAegQIBBAG&url=https%3A%2F%2Fexportcvuy.anii.org.uy%2Fcv%2F%3F5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea&usg=AOvVaw1-3bMhJ1paRert553HzPBB" target="_self"><strong>Denis, Pablo A.</strong></a>
<strong>Sato, Fernando</strong>
Source
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ACS Omega v. 3, no. 11, 2018. -- p. 15821-15828
Publisher
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American Chemical Society
Date
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2018
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
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Artículo
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DOI: 10.1021/acsomega.8b02500
Atomos de Carbono
Grafeno
Propiedades electrónicas
-
https://riquim.fq.edu.uy/files/original/4d4b2a4f2ce7b1c911a3c4042ec5f77f.pdf
0ebebc2e46cd599f97051dd7aefd7031
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
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Title
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<strong>The effect of the dopant nature on the reactivity, interlayer bonding and electronic properties of dual doped bilayer graphene</strong>
Subject
The topic of the resource
GRAFENO
PROPIEDADES ELECTRONICAS
BIBLIOGRAFIA NACIONAL QUIMICA
2016
Abstract
A summary of the resource.
Herein, we report on the structural, chemical reactivity and electronic properties of dual-doped bilayer graphene (DDBG). Only one of the layers was doped with a pair of 3p–2p elements. Aluminum was the only dopant which prefers to interact with the undoped layer. The interlayer interaction energies of DDBG are smaller than those determined for bilayer graphene, except for AlN and AlO DDBG. This effect is due to the presence of weak Al–C interlayer bonds. The dopants increase the reactivity of both the doped and undoped layers. Interestingly, we found that hydrogenation is a method that can be used to switch on/off the interlayer bonding, as it controlled the X–C interlayer distance (X = Al, Si, P, S). The magnetic moment of the systems can be adjusted by the position of the 3p dopant. In effect, when X interacts with the doped layer, the magnetic moment is reduced, while it is maintained when X fails to interact. Finally, we found that the doped layer is able to break the symmetry of the undoped sheet and small gaps can be opened in the band structure of the undoped layer. As observed for single doped monolayer graphene, the most effective element for such purposes is P, which opened gaps close to 0.2 eV. For SiN DDBG, the spin filtering properties are enhanced with respect to the monolayered structure.
Creator
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<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=61cb9707d2f1b34e7a18f0e5255264e0" target="_blank"><strong>Iribarne, Federico</strong></a>
Source
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Physical Chemistry Chemical Physics v.18, no. 35, 2016. -- p. 24693-24703
Publisher
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RSC
Date
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2016
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong> La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
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Inglés
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Artículo
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DOI: 10.1039/C6CP02481E
Grafeno
Propiedades electrónicas
-
https://riquim.fq.edu.uy/files/original/9c4945b8d1d96fe2f7aa058269e90aed.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
https://riquim.fq.edu.uy/files/original/d9131c2d58b2152930c3130ba4cf1c4f.bmp
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Dublin Core
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Dublin Core
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Title
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<strong>Tuning the electronic properties of doped bilayer graphene with small structural changes</strong>
Subject
The topic of the resource
GRAFENO
PROPIEDADES ELECTRONICAS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
Bilayer graphene simultaneously doped with two different second-row atoms (aluminum and phosphorus) was investigated employing first-principle density functional calculations (LDA, VDW-DF and M06-L). In agreement with the results obtained for bilayer graphene doped with one type of heteroatom, we found that at 1.56% atomic doping of Al and 1.56% atomic doping of P, the structure with sheets not linked is more stable than that with an Al–P bond. While all methods agreed in predicting the most stable structure, the relative energies of the structural isomers were different at the three levels of theory considered. The electronic properties of doped bilayer graphene showed an unusual variation upon small conformational changes. In effect, metallic, semiconducting and semimetallic properties were observed upon variation of the protruding orientation of the heteroatoms. The electronic properties of bilayer graphene seem to be determined by the layer whose heteroatom protrudes into the interlayer region. When Al protrudes in and P out metallic properties are observed. However, when P protrudes in and Al in a small band gap semiconductor is obtained. This work shows that the electronic properties of bilayer graphene can be more easily tuned than those of monolayer graphene because a small conformational change can induce a metallic to semiconductor transition or vice versa.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Computational and Theoretical Chemistry v. 974, no. 1-3, 2011. -- p. 21-25
Publisher
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Elsevier
Date
A point or period of time associated with an event in the lifecycle of the resource
2011
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes</p>
<p>(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
<p> </p>
<p> </p>
<p> </p>
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PDF
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doi:10.1016/j.comptc.2011.07.006
Grafeno
Propiedades electrónicas