Structural Properties Of Lithium Clusters: A Monte Carlo Application

摘要

Optimum geometries of small lithium clusters have been found by a recently developed global optimization technique using an empirical potential energy function (PEF). Some information have been given about the PEF used. Several properties of these clusters have been investigated and the results have been compared with the ab initio calculations and with the results obtained by another optimization method. Radial distribution of atoms for these clusters have been compared with the lithium crystal structure. A discussion about the reasons of the inaccuracy in the results have also been presented.