From chain- to graphene-like hydroxyl-terminated (ZnO)n clusters with n≤6 obtained via zinc dimethoxide Hydrolysis and Condensation: ab initio structural, electronic, vibrational and optical properties calculations 

Recent reports are focusing on the structural evolution from the
atomic-scale and also at the expenses of alkyl zinc alkoxide
precursors towards (ZnO)n clusters and nanostructures with
different interesting motifs, but still not much is known about
their electronic properties. In this manuscript, we present a
theoretical study using DFT and TD-DFT methodologies on the
hydrolysis and condensation of zinc dimethoxide precursor in
its monomeric, dimeric and trimeric forms towards thermodynamically stable hydroxyl-terminated (ZnO)n clusters with novel chain- and graphene-like fashions. For all cases, distinct vibrational and optical spectra features were assigned evidencing a global monotonic decrease in the opto-electronic gap with increasing oligomerization and cyclization stages. In addition, the electron-affinity of all clusters was also observed to be enhanced with increasing oligomerization and cyclization
stages and the electronic charge localization in -e charged
clusters was observed to be strongly related to the presence of
zinc-oxo subunits and other particular structural features. Our
calculations also indicate that the stabilization through hydroxyl
termination of both chain- and graphene-like ZnO clusters not
only could be a promising driving force to obtain larger atomicscale 1D and 2D nanostructures but also envisage interesting properties, particularly as electronic acceptor materials for energy applications.

Información sobre Derechos de Autor

(Por favor lea este aviso antes de abrir los documentos u objetos)

La legislación uruguaya 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)

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.