Geometrical and magnetic properties of vanadium clusters supported on graphene

被引：4
作者：
Zou, Yu [1 ]
Zhan, Chang-Yong [1 ]
Wu, Jian-Chun [1 ]
Zhou, Li-Ping [2 ,3 ]
Da, Hai-Xia [2 ,3 ]
机构：
[1] Sichuan Univ, Key Lab Radiat Phys & Technol, Educ Minist China, Inst Nucl Sci & Technol, Chengdu 610064, Peoples R China
[2] Soochow Univ, Dept Phys, Suzhou 215006, Peoples R China
[3] Soochow Univ, Jiangsu Key Lab Thin Films, Suzhou 215006, Peoples R China
来源：
JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2013年 / 63卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Vanadium clusters; Graphene; Geometrical properties; Magnetic properties; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; TI;
D O I：
10.3938/jkps.63.225
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We report ab-initio calculations of vanadium-cluster V (n) (n = 2-5) adsorption on graphene sheets. Geometrical and magnetic properties of various adsorption configurations are studied using first-principles density-functional theory with the generalized gradient approximation. The geometrical and magnetic properties of vanadium clusters are found to be size-dependent, and the supported graphene sheet could influence the formation of the vanadium clusters. Low-dimensional V (n) cluster configurations could be easily formed when they are absorbed on a graphene sheet, and the combined V (n) -graphene systems exhibit a nonmagnetic state, which is the most stable magnetic configuration. Our calculations for the geometrical and the magnetic moment properties of V (n) -graphene systems may be of interest for some nanotechnological applications.
引用
收藏
页码：225 / 228
页数：4
相关论文
共 18 条
[1]   Structural, electronic, and magnetic properties of 3d transition metal monatomic chains:: First-principles calculations [J].
Ataca, C. ;
Cahangirov, S. ;
Durgun, E. ;
Jang, Y. -R. ;
Ciraci, S. .
PHYSICAL REVIEW B, 2008, 77 (21)
[2]   High-capacity hydrogen storage by metallized graphene [J].
Ataca, C. ;
Akturk, E. ;
Ciraci, S. ;
Ustunel, H. .
APPLIED PHYSICS LETTERS, 2008, 93 (04)
[3]   Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene [J].
Cabria, I. ;
Lopez, M. J. ;
Alonso, J. A. .
PHYSICAL REVIEW B, 2010, 81 (03)
[4]   Transition metal adatom and dimer adsorbed on graphene: Induced magnetization and electronic structures [J].
Cao, Chao ;
Wu, Min ;
Jiang, Jianzhong ;
Cheng, Hai-Ping .
PHYSICAL REVIEW B, 2010, 81 (20)
[5]   The electronic properties of graphene [J].
Castro Neto, A. H. ;
Guinea, F. ;
Peres, N. M. R. ;
Novoselov, K. S. ;
Geim, A. K. .
REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162
[6]   First-principles study of metal adatom adsorption on graphene [J].
Chan, Kevin T. ;
Neaton, J. B. ;
Cohen, Marvin L. .
PHYSICAL REVIEW B, 2008, 77 (23)
[7]   Magnetism of 3d transition-metal adatoms and dimers on graphite [J].
Duffy, DM ;
Blackman, JA .
PHYSICAL REVIEW B, 1998, 58 (11) :7443-7449
[8]   The rise of graphene [J].
Geim, A. K. ;
Novoselov, K. S. .
NATURE MATERIALS, 2007, 6 (03) :183-191
[9]   Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene [J].
Johll, Harman ;
Kang, Hway Chuan ;
Tok, Eng Soon .
PHYSICAL REVIEW B, 2009, 79 (24)
[10]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
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