Electronic Properties of Boron Nitride Oxide Nanoclusters

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 + 0) 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.