Ab initio study of small gold clusters

被引：126

作者：

Bravo-Pérez, G ^{[1
]}

Garzón, IL ^{[1
]}

Novaro, O ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 01000, DF, Mexico

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 493卷

关键词：

gold clusters; lowest energy structures; ab initio methods;

D O I：

10.1016/S0166-1280(99)00243-2

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 most stable geometries (lowest energy configurations) as well as the lowest-lying isomers of Au(n), n = 2-6, clusters are determined through ab initio calculations of the cluster total energy. It is found that Hartree-Fock plus second-order perturbation method of Moller-Plesset combined with a double-zeta basis set and an 11 valence electrons relativistic pseudopotential provide reliable results for a qualitative and quantitative analysis of the structures. Two-dimensional planar configurations are obtained as the lowest energy structures for all the gold cluster sizes investigated. Vibrational frequencies for all the investigated isomers were obtained. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：225 / 231

页数：7

共 50 条

[1] Ab initio study of small gallium phosphate clusters
Murashov, V.
Chemie in Unserer Zeit, 1994, 286 (05)
[2] Small Au Clusters Oxidation: An Ab Initio Study
Botana, J.
Pereiro, M.
Baldomir, D.
Serantes, D.
Arias, J. E.
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2010, 10 (04) : 2787 - 2790
[3] A comparative ab initio study of small Si and C clusters
Zdetsis, AD
STABILITY OF MATERIALS, 1996, 355 : 455 - 464
[4] Ab initio calculations on small lithium clusters
Rousseau, R
Marx, D
PHYSICAL REVIEW A, 1997, 56 (01) : 617 - 625
[5] Ab initio studies of small AlmFen clusters
Y. Ouyang
H. Chen
X. Zhong
Theoretical Chemistry Accounts, 2006, 115 : 32 - 36
[6] Ab initio studies of small AlmFen clusters
Ouyang, Y
Chen, H
Zhong, X
THEORETICAL CHEMISTRY ACCOUNTS, 2006, 115 (01) : 32 - 36
[7] Gold adatoms and clusters on PPV: An ab initio investigation
Brito, W. H.
Silva, R. A.
Miwa, R. H.
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (20):
[8] Ab-initio study of the structure and the binding in small boron clusters
Park, JH
Lee, JI
Kim, MK
Oh, YK
Cho, HS
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 1999, 34 (03) : 268 - 274
[9] Ab initio molecular orbital study of small magnesium dihalide clusters
Axten, J.
Trachtman, M.
Bock, C.W.
Journal of Physical Chemistry, 1994, 98 (32):
[10] Step barrier for gold adatoms and small clusters diffusing on graphite:: An ab initio study -: art. no. 165402
Jensen, P
Blase, X
PHYSICAL REVIEW B, 2004, 70 (16) : 1 - 5

← 1 2 3 4 5 →