Fe encapsulation by silicon clusters:: Ab initio electronic structure calculations -: art. no. 125407

被引:86
作者
Mpourmpakis, G
Froudakis, GE
Andriotis, AN
Menon, M
机构
[1] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece
[2] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece
[3] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA
[4] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA
关键词
D O I
10.1103/PhysRevB.68.125407
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio electronic structure calculations based on density functional theory are performed for SinFe clusters to determine stable structures. Our results show that these clusters can form the building block for Fe-encapsulated Si-nanotubes. The Si10Fe and Si12Fe clusters are found to be very stable, exhibiting large charge transfer, and can lead to Si-based nanotubes of the types Si5nFen-1 and Si6nFen-1, respectively. The effect of Si encapsulation on the magnetic properties of the Fe atom is also investigated.
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页数:5
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