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

页码：566 / 570

页数：5

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