960化工网
Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene
Weiwei Ju,Xiangying Su,Yongliang Yong,Zhibing Fu,Chaoyang Wang,Xiaohong Li
RSC Advances Pub Date : 09/08/2016 00:00:00 , DOI:10.1039/C6RA21323E
Abstract

Based on the density functional theory (DFT) method, we investigated the geometry stability, electronic and magnetic properties of vacancy-defected graphene with and without the adsorption of transition metal (TM) adatoms (V, Cr, and Mn). The results indicated that the appearance of vacancy, which broke the π-band, induced a magnetic property due to the unpaired electrons. After adsorbing the TM atoms, the electronic and magnetic properties were interestingly modified by the impurity states and the spin-polarized electrons of TM atoms. Moreover, the projected density of states (PDOS) results suggested that the magnetism of systems was mainly dominated by the 2p orbitals of C atoms around the vacancy and the 3d orbital of the TM adatoms.

Graphical abstract: Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene
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