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

共 39 条

[11] FECN- AND FECNH- (N=3,4) - A PHOTOELECTRON SPECTROSCOPIC AND DENSITY-FUNCTIONAL STUDY
FAN, JW
LOU, L
WANG, LS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (07) : 2701 - 2707
[12] Interaction of carbon atoms with Fen, Fen-, and Fen+ clusters (n=1-6)
Gutsev, GL
Bauschlicher, CW
[J]. CHEMICAL PHYSICS, 2003, 291 (01) : 27 - 40
[13] Evolution of small copper clusters and dissociative chemisorption of hydrogen
Guvelioglu, GH
Ma, PP
He, XY
Forrey, RC
Cheng, HS
[J]. PHYSICAL REVIEW LETTERS, 2005, 94 (02)
[14] Guzman R. G., 2010, EUR PHYS J, V57, P49
[15] CVD synthesis of single wall carbon nanotubes under "soft" conditions
Harutyunyan, AR
Pradhan, BK
Kim, UJ
Chen, GG
Eklund, PC
[J]. NANO LETTERS, 2002, 2 (05) : 525 - 530
[16] Charge transfer and surface scattering at Cu-C-60 planar interfaces
Hebard, AF
Ruel, RR
Eom, CB
[J]. PHYSICAL REVIEW B, 1996, 54 (19): : 14052 - 14060
[17] Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2 ≤ N ≤ 75
Itoh, Masahiro
Kumar, Vijay
Adschiri, Tadafumi
Kawazoe, Yoshiyuki
[J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (17)
[18] Structural and electronic properties of small titanium-carbon clusters (metcars)
Joswig, JO
Springborg, M
Seifert, G
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (23) : 5130 - 5134
[19] Structure and stability of copper clusters: A tight-binding molecular dynamics study
Kabir, M
Mookerjee, A
Bhattacharya, AK
[J]. PHYSICAL REVIEW A, 2004, 69 (04): : 043203 - 1
[20] On the conditions of carbon nanotube growth in the arc discharge
Keidar, M
Waas, AM
[J]. NANOTECHNOLOGY, 2004, 15 (11) : 1571 - 1575

← 1 2 3 4 →