Electronic and structural distortions in graphene induced by carbon vacancies and boron doping.

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Título

Electronic and structural distortions in graphene induced by carbon vacancies and boron doping.

Tema

TERMODINAMICA
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2010

Abstract

We present an ab initiosDFT/GGAsstudy on the structural and electronic distortions of modified graphene by the creation of vacancies, the inclusion of boron atoms, and the coexistence of both, by means of total energy and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single and divacancies, it suppresses the spin polarization of the charge density. In particular, when B atoms fill a divacancy, a new type of rearrangement occurs, where a stable BC4 unit is formed inducing important out-of-plane distortions to graphene. All these findings suggest that new chemical modifications to graphene and new types of vacancies can be used to modify its electronic properties.

Autor

Fernández Werner, Luciana
Goyenola, Cecilia

Fuente

Journal of Physical Chemistry C v. 114, no. 44, 2010. -- p. 18961-18971

Editor

American Chemical Society

Fecha

2010

Formato

PDF

Idioma

Inglés

Tipo

Artículo

Identificador

doi: 10.1021/jp106764h

Document Item Type Metadata

Original Format

PDF
Fecha de agregación
December 8, 2014
Colección
Bibliografía Nacional Química
Tipo de Elemento
Document
Etiquetas
,
Citación
Faccio, Ricardo, “Electronic and structural distortions in graphene induced by carbon vacancies and boron doping.,” RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR, accessed April 17, 2021, http://riquim.fq.edu.uy/items/show/2166.
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