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Zhou, Qingxiao; Yong, Yongliang; Ju, Weiwei; Su, Xiangying; Li, Xiaohong, E-mail: zhouqingxiao1989@163.com2017
AbstractAbstract
[en] Highlights: • The geometry of H-adatoms on VG was studied by DFT method. • The H-pairing decorating on VG induced half-metallicity behavior in graphene. • The C-atoms at vacancy dominated the electronic and magnetic properties in graphene. We studied the electronic structure and magnetism in graphene induced by vacancy-defect and hydrogen-pairing adatoms using density functional theory (DFT). The results indicated that the decorating of H-adatoms brought half-metallicity behaviors in graphene, which depended on the configurations with the different number of carbon atoms between the adsorption sites of H-adatoms. When the number is odd, the systems exhibited half-metallic. Furthermore, the PDOS results suggested that the electronic and magnetic properties of graphene were mainly controlled by the C atoms around the vacancy-defect. These results provide useful information to understand the modifying of the electronic structures in hydrogenated graphene.
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Source
S1386947716314679; Available from http://dx.doi.org/10.1016/j.physe.2017.04.009; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Physica E. Low-Dimensional Systems and Nanostructures (Print); ISSN 1386-9477;
; v. 91; p. 65-71

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