First-principle study of magnetism induced by vacancies in graphene
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
Revised: 23 February 2011
Published online: 18 March 2011
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011