Structural properties of lithium clusters: A Monte Carlo application

Issue title: Alkali Metal Clusters

Guest editors: G. Maroulisx and P. Calaminiciy

Article type: Research Article

Authors: Dugan, Nazım | Erkoç, Şakir^{; *}

Affiliations: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey | [x] Department of Chemistry, University of Patras, Greece | [y] Departamento de Quimica, CINVESTAV, Centro De Investigacion Y De Estudios Avanzados, Av. Instituto Politecnico Nacional, 2508, A.P. 14-740, Mexico, D.F. 07000, Mexico

Correspondence: [*] Corresponding author. E-mail: erkoc@erkoc.physics.metu.edu.tr.

Abstract: 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.

Keywords: Lithium clusters, global optimization, empirical potential energy functions

DOI: 10.3233/JCM-2007-75-607

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 5-6, pp. 409-416, 2007