Fe4 cluster adsorbed on single-wall carbon nanotubes:: A density functional study

被引：11

作者：

Yuan, Shijun ^{[2
]}

Kong, Yong ^{[1
]}

Wen, Fusheng ^{[2
]}

Li, Fashen ^{[2
]}

机构：

[1] Max Planck Inst Met Res, D-70569 Stuttgart, Germany

[2] Lanzhou Univ, Key Lab Magnetism & Magnet Mat, Minist Educ, Lanzhou 730000, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 42卷 / 01期

关键词：

carbon nanotube; iron cluster; first-principles calculation;

D O I：

10.1016/j.commatsci.2007.06.010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles computational methods were performed to investigate the structure, total energy and electronic properties of Fe-4 cluster adsorbed on metallic (5,5), (6,6) and semiconducting (8, 0) single-wall carbon nanotubes (SWNTs). In Fe-4 + SWNT system, the equilibrium structure of adsorbed Fe-4 Cluster is affected by two competitive effects: Fe-C and Fe-Fe interactions. It was found that the tetrahedral structure was the most stable configuration in all cases. Comparing to the free cluster, the magnetic moment of the adsorbed Fe-4 cluster decreases by Fe-C interaction, but still keeps larger magnetic moments than bulk iron, so the whole compound presents high spin-polarized. Our study suggests a possible architecture of metal clusters absorbed on carbon nanotubes and its analogues, which can be further exploited for the design of nanoscale magnets, nanotube-based catalyzer and nanoelectronic devices. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：83 / 89

页数：7

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