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Density functional calculation of transition metal adatom adsorption on graphene

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WOS被引频次:192
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成果类型:
期刊论文、会议论文
作者:
Mao, Yuliang;Yuan, Jianmei;Zhong, Jianxin
通讯作者:
Mao, Y.(ylmao@xtu.edu.cn)
作者机构:
[Zhong, Jianxin; Mao, Yuliang] Institute for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, Hunan, China
[Yuan, Jianmei] Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, 411105, Hunan, China
通讯机构:
[Mao, Yuliang] Xiangtan Univ, Inst Quantum Engn & Micro Nano Energy Technol, Xiangtan 411105, Peoples R China.
语种:
英文
关键词:
Graphene - Transition metal adatom adsorption
期刊:
Journal of physics. Condensed matter : an Institute of Physics journal
ISSN:
0953-8984
年:
2008
卷:
20
期:
11
页码:
115209
会议名称:
13th Conference on Liquid and Amorphous Metals
会议时间:
JUL 08-14, 2007
会议地点:
Ekaterinburg, RUSSIA
会议主办单位:
[Mao, Yuliang;Zhong, Jianxin] Xiangtan Univ, Inst Quantum Engn & Micro Nano Energy Technol, Xiangtan 411105, Peoples R China.^[Yuan, Jianmei] Xiangtan Univ, Sch Math & Computat Sci, Hunan Key Lab Computat & Simulat Sci & Engn, Xiangtan 411105, Peoples R China.
出版地:
TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
出版者:
IOP PUBLISHING LTD
文献类别:
WOS:Article;Proceedings Paper;EI:Journal article (JA)
所属学科:
ESI学科类别:物理学;WOS学科类别:Physics, Condensed Matter
入藏号:
WOS:000254101200035;EI:20081611202195;PMID:21694226
机构署名:
本校为第一且通讯机构
院系归属:
数学与计算科学学院
物理与光电工程学院
摘要:
The functionalization of graphene (a single graphite layer) by the addition of transition metal atoms of Mn, Fe and Co to its surface has been investigated computationally using density functional theory. In the calculation, the graphene surface supercell was constructed from a single layer of graphite (0001) surface separated by vertical vacuum layers 2 nm thick. We found that the center of the hexagonal ring formed by carbon from graphene is the most stable site for Mn, Fe, Co to stay after optimization. The calculated spin-polarized band structures of the graphene encapsulating the Mn adatom indicate that the conduction bands are modified and move down due to the coupling between the Mn atom and graphene. For Fe adsorbed on the graphene surface, it is semi-half-metallic, and the spin polarization P is found to be 100%. The system of Co adatom on graphene exhibits metallic electronic structure due to the density of states (DOS) peak at the band center with both majority and minority spins. Local density of states analyses indicate a larger promotion of 4s electrons into the 3d state in Fe and Co, resulting in lower local moments compared to an Mn adatom on the graphite surface. ©IOP Publishing Ltd.
参考文献:
Andersson Y, 1996, PHYS REV LETT, V76, P102, DOI 10.1103/PhysRevLett.76.102
Andriotis AN, 2000, PHYS REV LETT, V85, P3193, DOI 10.1103/PhysRevLett.85.3193
Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f
CHEIANOV VV, 2007, CONDMAT0703410V1
Duffy DM, 1998, PHYS REV B, V58, P7443, DOI 10.1103/PhysRevB.58.7443

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