Eur. Phys. J. B 80, 343-349 (2011)
https://doi.org/10.1140/epjb/e2011-10955-x

First-principle study of magnetism induced by vacancies in graphene

¹ College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China
² Department of Physics, Zhengzhou Teachers College, Zhengzhou, Henan, 450044, P.R. China
³ Physics Department, The University of Hong Kong, Hong Kong, P.R. China

Corresponding authors: ^a xqdai@henannu.edu.cn - ^b zhjh12345@hotmail.com

Received: 6 December 2010
Revised: 23 February 2011
Published online: 18 March 2011

Abstract

Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet.