Structures and magnetic properties of Fe clusters on graphene

被引：35
作者：
Liu, Xiaojie [1 ,2 ,3 ]
Wang, Cai-Zhuang [2 ,3 ]
Lin, Hai-Qing [1 ]
Hupalo, Myron [2 ,3 ]
Thiel, Patricia A. [4 ,5 ]
Ho, Kai-Ming [2 ,3 ]
Tringides, Michael C. [2 ,3 ]
机构：
[1] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
[2] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA
[3] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA
[4] Iowa State Univ, Dept Chem, US DOE, Ames Lab, Ames, IA 50011 USA
[5] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA
来源：
PHYSICAL REVIEW B | 2014年 / 90卷 / 15期
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; INITIO; METALS; DFT;
D O I：
10.1103/PhysRevB.90.155444
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Adsorption of Fe atom and Fe-n (n = 2-7) clusters on graphene was studied by first-principles calculation and chemical bonding analysis. Various adsorption configurations, i.e., Fe clusters placed at different lateral positions and with different orientations with respect to the graphene lattice, have been optimized to locate the ground-state geometry of the Fe clusters on graphene. The calculation shows that Fe on graphene prefers a three-dimensional growth mode with a critical size of two atoms. The calculation also shows that Fe-n clusters on graphene exhibit ferromagnetic order and large magnetic moment. However, due to charge redistribution caused by the interaction with graphene, some Fe-n clusters on graphene have smaller magnetic moments compared to the corresponding free-standing clusters. Adsorption of Fe-n clusters also induces magnetic moments in graphene, and the induced magnetic moment on each carbon atom in graphene is correlated with the distortion of the graphene lattice.
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页数：12
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