Eur. Phys. J. D 63, 271-273 (2011)
https://doi.org/10.1140/epjd/e2011-10608-4

Regular Article

LDA approximation based analysis of the adsorption of O₃ by boron nitride sheet

¹ Facultad de Ingeniería Química, Universidad Autónoma de Puebla, Avenida San Claudio y 18 sur S/N CU, Edificio 106A San Manuel, 72570 Puebla, Mexico
² Centro Universitario de Vinculación, Prolongación de la 24 sur S/N CU, 72570 Puebla, Mexico

^a e-mail: heribert@sirio.ifuap.buap.mx

Received: 21 October 2010
Received in final form: 14 January 2011
Published online: 17 May 2011

Abstract

Based on the density functional theory whitin the local density aproximation, we investigated the adsorption of the ozone molecule by the boron nitride sheet. To model the sheet we used a planar C_nH_m cluster; four high symmetry sites in the mesh were considered. A total energy calculation indicates that the boron nitride sheet remains planar and the ozone is adsorbed with an energy of 0.41 eV; the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.