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

[1] Cu3C4-:: A new sandwich molecule with two revolving C22- units
Alexandrova, AN
Boldyrev, AI
Zhai, HJ
Wang, LS
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (04) : 562 - 570
[2] CATALYTIC GROWTH OF CARBON FILAMENTS
BAKER, RTK
[J]. CARBON, 1989, 27 (03) : 315 - 323
[3] THEORETICAL-STUDIES OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL METHYLS AND THEIR POSITIVE-IONS
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
BARNES, LA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) : 2399 - 2411
[4] The lowest-lying doublet electronic states of CoC - A theoretical study
Borin, AC
Gobbo, JP
Roos, BO
[J]. CHEMICAL PHYSICS LETTERS, 2006, 418 (4-6) : 311 - 316
[5] Resonant two-photon ionization spectroscopy of NiC
Brugh, DJ
Morse, MD
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (23) : 10703 - 10714
[6] Possible role of charge transport in enhanced carbon nanotube growth
Bulgakova, N. M.
Bulgakov, A. V.
Svensson, J.
Campbell, E. E. B.
[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2006, 85 (02): : 109 - 116
[7] The low-lying electronic states and harmonic vibrational frequencies of FeC2 and FeC2-
Cao, ZX
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 365 (2-3): : 211 - 214
[8] OPTICAL CHARACTERIZATION OF A DEEP (CU-C)-RELATED COMPLEX DEFECT IN GAP
CHEN, WM
MONEMAR, B
GODLEWSKI, M
[J]. PHYSICAL REVIEW B, 1989, 39 (05): : 3153 - 3158
[9] Ding CG, 1999, J CHEM PHYS, V111, P8481, DOI 10.1063/1.480188
[10] The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes
Ding, Feng
Larsson, Peter
Larsson, J. Andreas
Ahuja, Rajeev
Duan, Haiming
Rosen, Arne
Bolton, Kim
[J]. NANO LETTERS, 2008, 8 (02) : 463 - 468

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