Eur. Phys. J. B 78, 347-351 (2010)
https://doi.org/10.1140/epjb/e2010-10529-6

Stability of vacancies in carbon nanocones

¹ Instituto de Física, Universidade Federal da Bahia, Campus Universitário da Federação, 40210-340, Salvador, BA, Brazil
² Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58059-900, João Pessoa, PB, Brazil
³ Coordenação de Engenharia Elétrica, Instituto Federal da Bahia, Av. Amazonas 3150, 45030-220, Vitória da Conquista, BA, Brazil

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

Received: 7 July 2010
Revised: 13 October 2010
Published online: 17 November 2010

Abstract

In the present contribution, ab initio calculation is applied to investigate the stability of vacancies in carbon nanocones. The calculated cone structures have a disclination angle of 60° with a pentagon at apex and presenting the highest stability. We have found that, for mono- and multi-atomic vacancies, the carbon structure recombines forming pentagons and others polygons. The calculation results indicate that large vacancies present formation energies comparables to monoatomic ones. Additionally, we investigated the magnetism of such structures finding unpaired electrons, which induces a total spin ranging from 1/2 to 5/2, depending on the relaxed structure.