Stability of vacancies in carbon nanocones

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.