ABINITIO SCF MOLECULAR-DYNAMICS - EXPLORING THE POTENTIAL-ENERGY SURFACE OF SMALL SILICON CLUSTERS

被引:28
作者
MALUENDES, SA [1 ]
DUPUIS, M [1 ]
机构
[1] INST INVEST FIS QUIM TEORICAS & APLICADAS,RA-1900 LA PLATA,BUENOS AIRES,ARGENTINA
关键词
D O I
10.1002/qua.560420512
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 few classical nuclear trajectories at finite temperature have been calculated from ab initio SCF energy gradients. They have been used as an alternative means to search for local minimum energy structures on the Born-Oppenheimer surfaces for some elemental silicon clusters. The approach is found to be beneficial in yielding different structures of silicon clusters. In other cases, the trajectories stay trapped in only one region of the phase space.
引用
收藏
页码:1327 / 1338
页数:12
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