Eur. Phys. J. B 80, 127-135 (2011)
https://doi.org/10.1140/epjb/e2011-10951-2

Formation energy and geometry of vacancies at BN and B_xC_yN_z nanocones

¹ Instituto de Física, Universidade Federal da Bahia, Campus Universitário da Federação, 40210-340, Salvador, BA, Brazil
² Universidade Federal da Paraíba, Departamento de Física, CCEN, Caixa Postal 5008, 58051-970, , CCEN, Caixa Postal 5008, 58051-970, João Pessoa, PB, Brazil
³ Departamento de Física, Universidade Federal de Pelotas, Campus Universitário, Cx. Postal 354, 96010-900, Pelotas, RS, Brazil

Corresponding author: ^a sazevedo@fisica.ufpb.br

Received: 4 December 2010
Revised: 26 January 2011
Published online: 1 March 2011

Abstract

We have studied, through ab initio calculations, the stability of 60° and 120° boron nitride nanocones containing mono and multiple boron, nitrogen, and carbon vacancies. The stability of the vacancies as well as the structures reconstruction mechanism have been investigated. Our results indicate that the stability of the cones presenting such vacancies strongly depends on growth conditions. We have also found that multiple vacancies display formation energies that are comparable, and in some cases, even lower to the ones presented by monovacancies. Therefore, our results allow us to conclude that the formation energy does not depend on the vacancy size. Finally, for 120° cones, we can verify that the stability of the boron and nitrogen vacancies depends on the position where the atom has been removed.