Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene. Issue 95 (28th September 2016)

• Record Type: Journal Article
• Authors: Zhou, Qingxiao; Ju, Weiwei; Su, Xiangying; Yong, Yongliang; Fu, Zhibing; Wang, Chaoyang; Li, Xiaohong
• Is Part Of: RSC advances. Volume 6:Issue 95(2016)
• Page Start: 92857
• Page End: 92861
• Publication Date: 2016-09-28
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra21323e
• Languages: English
• ISSNs: 2046-2069

Abstract

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). 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.