Structural, electronic and magnetic properties of Fen@C60 and Fen@C80 (n=2-7) endohedral metallofullerene nano-cages: First principles study

被引：29

作者：

Javan, M. Bezi ^{[1
]}

Tajabor, N. ^{[1
]}

机构：

[1] Ferdowst Univ Mashhad, Dept Phys, Fac Sci, Mashhad 917751436, Iran

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2012年 / 324卷 / 01期

关键词：

Endohedral metallofullerene; Binding energy; Magnetic moment; WALL CARBON NANOTUBES; IRON CLUSTERS; FE; MOLECULES; COBALT; ATOM; C-60; CO;

D O I：

10.1016/j.jmmm.2011.07.034

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We studied the structural, electronic and magnetic properties of small Fen clusters (n=2-7) endohedrally doped in icosahedral C-60 and C-80 fullerenes using first principles calculations based on the density functional theory. It is found that the encapsulated Fe-n clusters inside icosahedral C-80 are energetically favorable while Fe-n@C-60 metallofullerene nano-cages are not. The binding energies of the Fe-n encapsulated in C-60 are positive and increase with the number of iron atoms (n) while those of the Fe-n@C-80 are negative and their absolute values increase up to n=6. The encapsulation does not significantly change the enclosed cluster structure, but the total magnetic moment of the larger clusters reduces due to a stronger Fe-C hybridization. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：52 / 59

页数：8

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