Ab initio model potential and molecular dynamics simulation of Ag-6 clusters

被引:8
作者
Garzon, IL [1 ]
Kaplan, IG [1 ]
Santamaria, R [1 ]
Vaisberg, BS [1 ]
Novaro, O [1 ]
机构
[1] UNIV NACL AUTONOMA MEXICO,INST FIS,MEXICO CITY 01000,DF,MEXICO
来源
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1997年 / 40卷 / 1-4期
关键词
TRANSITION-METAL CLUSTERS; SILVER CLUSTERS; MICROCLUSTERS; GEOMETRIES; STABILITY; BINDING; WATER;
D O I
10.1007/s004600050194
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
We present an approach to generate a model potential with parameters fitted to ab initio energetic surfaces. The potential includes two-, three- and four-body terms. Each of them consists of an exponential exchange and dispersion terms. The analytical form of the latter was taken from perturbation theory up to fourth order. We illustrate the present approach by constructing an ab initio model potential for the Ag-6 cluster. A molecular dynamics simulation using this potential reveals interesting features in the isomerization of the C-2v structure. A two step isomerization transition is observed: First, at temperatures around 350 K, the cluster structures fluctuate between two-dimensional isomers. At higher temperatures (450 K), fast transitions occur between two- and three-dimensional cluster configurations.
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页码:202 / 205
页数:4
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