Non-additive effects in small gold clusters

被引：71

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：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00957-4

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：

A post-Hartree-Fock second-order perturbational Moller-Plesset method was used to determine the many-body contributions in the interaction energy of Au-n(n = 3-6), clusters. Non-additive effects in these clusters were studied by decomposing the cluster binding energy in their n-body energy terms. It was found that the non-additive forces in small gold clusters are larger than the additive 2-body interactions and are the main factor to stabilize planar two-dimensional geometries as the lowest energy isomers. The effect of electron correlation in the interaction energy n-body decomposition was also analyzed and found to be important. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：655 / 664

页数：10

共 35 条

[11] BRAVOPEREZ G, 1997, THESIS FREE U BERLIN
[12] CONVERGENCE OF MULTIBODY EXPANSIONS FOR ALKALINE-EARTH METALS - CONTRAST BETWEEN MAGNESIUM AND BERYLLIUM CLUSTERS
DAUDEY, JP
NOVARO, O
KOLOS, W
BERRONDO, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) : 4297 - 4303
[13] Ab initio Hartree-Fock molecular dynamics with parallel processing: Application to small neutral and charged Li-n clusters
Fantucci, P
BonacicKoutecky, V
Jellinek, J
Wiechert, M
Harrison, RJ
Guest, MF
[J]. CHEMICAL PHYSICS LETTERS, 1996, 250 (01) : 47 - 58
[14] Frisch M.J., 1995, GAUSSIAN 94 REVISION
[15] NON-ADDITIVE EFFECTS IN METAL-CLUSTERS AND CHEMISORPTION - PSEUDOPOTENTIAL STUDY OF PALLADIUM CLUSTERS
GARCIAPRIETO, J
NOVARO, O
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 18 (02) : 595 - 600
[16] STUDY OF COLLECTIVE EFFECTS IN THE STABILITY AND CHEMISORPTION PROPERTIES OF FINITE LITHIUM CLUSTERS
GARCIAPRIETO, J
FENG, WL
NOVARO, O
[J]. SURFACE SCIENCE, 1984, 147 (2-3) : 555 - 575
[17] Structural and vibrational analysis of amorphous Au-55 clusters
Garzon, IL
PosadaAmarillas, A
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11796 - 11802
[18] Lowest energy structures of gold nanoclusters
Garzon, IL
Michaelian, K
Beltran, MR
Posada-Amarillas, A
Ordejon, P
Artacho, E
Sanchez-Portal, D
Soler, JM
[J]. PHYSICAL REVIEW LETTERS, 1998, 81 (08) : 1600 - 1603
[19] Molecular dynamics study of the Ag6 cluster using an ab initio many-body model potential
Garzón, IL
Kaplan, IG
Santamaria, R
Novaro, O
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (06) : 2176 - 2184
[20] Ab initio model potential and molecular dynamics simulation of Ag-6 clusters
Garzon, IL
Kaplan, IG
Santamaria, R
Vaisberg, BS
Novaro, O
[J]. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1997, 40 (1-4): : 202 - 205

← 1 2 3 4 →