Density-functional calculations of MnC(M = Fe, Co, Ni, Cu, n=1-6) clusters

被引：20

作者：

Zhang, Z. X. ^{[1
]}

Cao, B. B. ^{[1
]}

Duan, H. M. ^{[1
]}

机构：

[1] Xinjiang Univ, Sch Phys, Urumqi 830046, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 863卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

cluster; density-functional theory; ground state;

D O I：

10.1016/j.theochem.2008.05.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural, energetic and magnetic properties of MnC(M = Fe, Co, Ni, Cu, n = 1-6) Clusters are systematically investigated by density-functional calculations. We found that the ground-state geometrical structures Of M,,C Clusters are different from those Of pure Mn+1 clusters. Fe4C, Ni2C and Cu4C possess relatively higher stabilities. Doping of a C atom enhances the binding energy of M-n Clusters, and the binding energies of Fe-n-C, Co-n-C and Ni-n-C are stronger than that of Cu-n-C. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：22 / 27

页数：6

共 41 条

[1] Quantum chemical study of the geometric and electronic structure of the FeC2 molecule
Arbuznikov, AV
Hendrickx, M
Vanquickenborne, LG
[J]. CHEMICAL PHYSICS LETTERS, 1999, 310 (5-6) : 515 - 522
[2] Quantum-chemical study of the geometric and electronic structure of the CoC2 molecule
Arbuznikov, AV
Hendrickx, M
[J]. CHEMICAL PHYSICS LETTERS, 2000, 320 (5-6) : 575 - 581
[3] CATALYTIC GROWTH OF CARBON FILAMENTS
BAKER, RTK
[J]. CARBON, 1989, 27 (03) : 315 - 323
[4] ELECTRONIC SPECTROSCOPY OF JET-COOLED IRON MONOCARBIDE - THE (3)DELTA(I)[--](3)DELTA(I) TRANSITION NEAR 493 NM
BALFOUR, WJ
CAO, JY
PRASAD, CVV
QIAN, CXW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (10) : 4046 - 4051
[5] STRUCTURE AND SPIN IN SMALL IRON CLUSTERS
BALLONE, P
JONES, RO
[J]. CHEMICAL PHYSICS LETTERS, 1995, 233 (5-6) : 632 - 638
[6] The millimeter-wave spectrum of NiC (X1Σ+) and CoC (X2Σ+)
Brewster, MA
Ziurys, LM
[J]. ASTROPHYSICAL JOURNAL, 2001, 559 (02) : L163 - L166
[7] Optical spectroscopy of jet-cooled FeC between 12,000 and 18,100 cm(-1)
Brugh, DJ
Morse, MD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (23) : 9772 - 9782
[8] Resonant two-photon ionization spectroscopy of NiC
Brugh, DJ
Morse, MD
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (23) : 10703 - 10714
[9] Clusters: A bridge across the disciplines of environment, materials science, and biology
Castleman, A. W., Jr.
Jena, Puru
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2006, 103 (28) : 10554 - 10559
[10] DENSITY-FUNCTIONAL CALCULATIONS FOR SMALL IRON CLUSTERS - FEN, FEN+, AND FEN- FOR N-LESS-THAN-OR-EQUAL-TO-5
CASTRO, M
SALAHUB, DR
[J]. PHYSICAL REVIEW B, 1994, 49 (17): : 11842 - 11852

← 1 2 3 4 5 →