Density-functional theory study of ConCm± (n=1-5, m=1, 2) clusters

被引：1

作者：

Bei, Zhang ^{[1
,2
]}

An, Bao ^{[3
]}

Chu, Chen ^{[2
]}

Jun, Zhang ^{[1
,2
]}

机构：

[1] Xi An Jiao Tong Univ, Coll Sci, Xian 710049, Peoples R China

[2] Xinjiang Univ, Dept Phys, Urumqi 830046, Peoples R China

[3] Neimenggu Sci & Technol Univ, Coll Sci, Baotou 014010, Peoples R China

来源：

ACTA PHYSICA SINICA | 2012年 / 61卷 / 15期

基金：

中国国家自然科学基金;

关键词：

Co-C cluster; density-functional theory; electronic structures; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; TRANSITION-METAL; PHOTOELECTRON-SPECTROSCOPY; FE; CO; STABILITIES; M=SC; MN; NI;

D O I：

10.7498/aps.61.153601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The geometrical and electronic structures of ConCm +/- (n = 1-5, m = 1,2) clusters are investigated using spin-polarized DFT calculations. ConC +/- (n = 2-5) and ConC2 +/- (n = 1-4) clusters of their ground-state structures different. From n = 3, two C atoms are located apart from each other, we think, it is an important reason for Co catalyze C in to single walled carbon nanotubes effectively. The total magnetic moment of ConC2 +/- (n = 2-5) are lower than those of ConC +/- (n = 2-5) clusters, and they both alternated with odd and even numbers. By comparing the fragmentation energies of neutral and charged ConC and ConC2 (n = 1-5) clusters, we conclude that the single walled carbon nanotubes obtained in experiment is electropositive. This conclusion is in good agreement with that from expersimental model

引用

页数：6

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