Electronic and structural distortions in graphene induced by carbon vacancies and boron doping

  • Faccio R
  • Fernández-Werner L
  • Pardo H
 et al. 
  • 90


    Mendeley users who have this article in their library.
  • 90


    Citations of this article.


We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single- and di-vacancies, it suppresses the spin polarization of the charge density. In particular when B atoms fill a di-vacancy a new type of rearrangement occurs, where a stable BC4 unit is formed inducing important out of plane distortions to graphene. All these findings suggest that new chemical modifications to graphene and new type of vacancies can be used for interesting applications such as sensor and chemical labeling.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free