Electronic properties of boron nitride oxide nanoclusters.

Chigo-Anota, E; Salazar-Villanueva, M; Hernández-Cocoletzi, H

Chigo-Anota, E; Salazar-Villanueva, M; Hernández-Cocoletzi, H.

Afiliação

Chigo-Anota E; Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 sur S/N Edificio 106A C.U. San Manuel, 72570 Puebla, Mexico.

J Nanosci Nanotechnol ; 11(6): 5515-8, 2011 Jun.

Article em En | MEDLINE | ID: mdl-21770212

RESUMO

Using first principles calculations, we investigate the electronic properties of a new boron nitride based system, the graphene-like boron nitride oxide. We use the Density Functional Theory as implemented in the DMOL3 code, employing the LDA (PWC) and GGA (PBE) for the exchange-correlation term. The atomic sheets are modeled through the (N27B27H17 + (OH)3 + COOH + O) cluster, considering two cases, the OH and carboxylic groups bonded to the nitrogen atom and then bounded to boron atom. Both systems are structurally stable and the gap between the HOMO and LUMO are 1.24 y 2.36 eV, respectively, smaller than the boron nitride sheet (4.84 eV). Moreover, when the carboxylic group is bonded to the nitrogen atom, the system presents high polarity, compared with graphene oxide and with the another configuration.

Buscar no Google

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Nanosci Nanotechnol Ano de publicação: 2011 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos

Buscar no Google

Adicionar na Minha BVS

Imprimir

XML

PubMed Links