Geometrical and electronic structures of CunC±, CunC2± (n=1-5) clusters: A first-principles study

被引：1
|
作者：
Zhang, Bei [1 ]
Xu, Lei [1 ]
Chen, Chu [1 ]
Zhang, Jun [1 ]
机构：
[1] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China
来源：
CHINESE JOURNAL OF PHYSICS | 2017年 / 55卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Cu-C cluster; Density-functional theory; Electronic structures; DENSITY-FUNCTIONAL CALCULATIONS; WALLED CARBON NANOTUBES; COPPER CLUSTERS; AB-INITIO; PHOTOELECTRON-SPECTROSCOPY; CATALYTIC GROWTH; C CLUSTERS; FE; NI; STATES;
D O I：
10.1016/j.cjph.2016.12.004
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The geometrical and electronic structures of CunC +/-, CunC2 +/- (n = 1-5) clusters have been investigated using spin-polarized DFT calculations. There are much more differences in ground-state structures of CunC +/- (n = 2-5) and CunC2 +/- (n = 1-4) clusters. The planar structure plays a dominated role in CunC2 +/- (n = 1-5) clusters with two C atoms always bonding together, and leads to Cu clusters catalyzing carbon nanofibers effectively. The HOMO-LUMO energy gaps of CunC +/-, CunC2 +/- (n = 1-5) clusters show obviously even-odd oscillation. According to the fragmentation energy of neutral and charged CunC, CunC2 (n = 1-5) clusters, we predict that the carbon nanofibers prepared in experiments are electropositive. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：566 / 570
页数：5
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