Delivered by Ingenta to: Universidad Nacional Autonoma de Mexico (UNAM) - Central Informacion Cientifica y Humanistica IP : 148.234.71.2 Wed, 31 Aug 2011 21:46:21 RESEARCH ARTICLE Copyright © 2011 American Scientific Publishers All rights reserved Printed in the United States of America Journal of Nanoscience and Nanotechnology Vol. 11, 5515–5518, 2011 Electronic Properties of Boron Nitride Oxide Nanoclusters E. Chigo-Anota 1 ∗ , M. Salazar-Villanueva 2 , and H. Hernández-Cocoletzi 1 1 Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química; and 2 Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 sur S/N Edificio106A C.U. San Manuel, 72570 Puebla, Mexico 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 DMOL 3 code, employing the LDA (PWC) and GGA (PBE) for the exchange- correlation term. The atomic sheets are modeled through the (N 27 B 27 H 17 + (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). More- over, when the carboxylic group is bonded to the nitrogen atom, the system presents high polarity, compared with graphene oxide and with the another configuration. Keywords: Coronene, Graphene, Graphene Oxide, DFT Theory. 1. INTRODUCTION The discovery of boron nitride sheet opened a new oppor- tunity for developing devices. 1 It has been shown that this system can be used to fabricate DVD’S enhancing their storage capacity. 2 However, it has been poorly stud- ied, experimentally as well as theoretically. On the other hand, it has been reported the chemical modification of graphene, 3 giving rise to the graphene oxide (C 54 H 17 + O + (OH) 3 + COOH); this new system shows interest- ing mechanical (for a sheet of 5 m, the bulk modu- lus is 31 GPa), chemical, electronic and optoelectronic properties. Based on the former results, in this work we pro- pose the boron nitride oxide with the following chem- ical composition: N 27 B 27 H 17 + (OH) 3 + O + COOH. The atomic arrangement is similar to that used in a previ- ous work, 4 and two possible bonding sites are considered; first, the OH and COOH groups bonded to N (configu- ration 1) and the second one, these groups bonded to B (configuration 2). In the field of theoretical calculations, several C n H m -like structures have been used by Chigo 5 to study 2D carbon structures, and the doping process of graphene and boron nitride sheets with nitrogen and carbon atoms. On the other hand, same structures were used successfully to study the ∗ Author to whom correspondence should be addressed. electronic properties of III-A nitrides, 6 adsorption of water in 2D boron nitride, 7 and doping process of boron nitride sheet with fluorine and lithium atoms. 8 The study is performed using the Density Functional Theory (DFT) 9–12 within the Local Density Approximation (LDA) in the parameterization developed by Perdew-Wang (PWC) 13 and the Generalized Gradient Approach in the parameterization by Perdew-Burke-Ernzerhof, 14 employ- ing the Double Numerical Plus Polarization (DNP) atomic base. 15 16 The bond angle and bond length are obtained; additionally, the dipole moment, the vibrational frequen- cies, and the gap between HOMO and LUMO orbitals are calculated. 2. COMPUTATIONAL PROCEDURE The methodology used has been described elsewhere, 6 8 and here, we comment on quickly. We have used the DFT developed by Walter Kohn, 9–12 and as it has been imple- mented in the DMOL 3 package available from Accelrys Inc. 15 The Local Density Approximation (LDA) within the parameterization of Perdew-Wang (PWC) 13 and the Gener- alized Gradient Approximation (GGA) within parameter- ization of Perdew-Burke-Ernzerhof (PBE) 14 are used for the exchange-correlation term; moreover, the core has been treated taking into account the all electron polarized base (DNP) which uses a p orbital for hydrogen and a d orbital J. Nanosci. Nanotechnol. 2011, Vol. 11, No. 6 1533-4880/2011/11/5515/004 doi:10.1166/jnn.2011.3441 5515