Electronic properties of boron nitride oxide nanoclusters.
J Nanosci Nanotechnol
; 11(6): 5515-8, 2011 Jun.
Article
em En
| MEDLINE
| ID: mdl-21770212
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.
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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