Structural, magnetic and electronic properties of single Iron atom at graphene edges

被引：2
作者：
Zhang, Junfeng [1 ,2 ,3 ]
Hao, Yanjun [2 ,3 ]
Xu, Xiaohong [2 ,3 ]
机构：
[1] Shanxi Normal Univ, Sch Phys & Informat Engn, Linfen 041004, Peoples R China
[2] Shanxi Normal Univ, Minist Educ, Res Inst Mat Sci, Linfen 041004, Peoples R China
[3] Shanxi Normal Univ, Minist Educ, Key Lab Magnet Mol & Magnet Informat Mat, Linfen 041004, Peoples R China
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2017年 / 86卷
基金：
中国国家自然科学基金;
关键词：
Graphene edge; Iron; Clar's rule; Magnetic; Density of states; TOTAL-ENERGY CALCULATIONS; BORON-NITRIDE; FE;
D O I：
10.1016/j.physe.2016.10.041
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
A systemic theoretical study of one iron atom on graphene ribbon edges (Fe/GR) has been carried out by using density functional theory. Thermodynamic stabilities, electronic and magnetic properties of Fe/GR with different edge types and adsorption locations were investigated. According to the Clar's aromatic sextet rule, the formation energies and density of states of Fe atom are found to rely tightly on the ribbon's periodic length. Moreover, Fe atoms on reconstructed zz edges are also stable with low formation energies and semiconducting properties. Finally, the magnetic properties are found sensitive with the structural details, especially the local bond environment. The present theoretical results constitute a useful picture for the deep comprehending on the interface details of the lateral Fe/graphene heterostructures.
引用
收藏
页码：243 / 247
页数：5
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