Search

Structure, stability and electronic properties of medium sized neutral and cationic lithium clusters Lin (n = 2, 8, 10, 20, 30) have been investigated within the framework of Density-Functional Theory at B3LYP level using 6-311G* basis se. The results show that cationic clusters are energetically favorable compared to neutral ones. At magic-number sizes (n = 2, 8, 10, 20), Lin clusters posses relatively large HOMO-LUMO gaps and higher ionization potentials, corresponding to closure of the electronic shell. For Li20 all three diagonal elements of the polarizability tensor are equal (αxx = 1159.038, αyy = 1171.054, αzz = 1187.068) and found to be significantly isotropic. The structure of Li20 shows a remarkable symmetry. Whenever possible, results have been compared with available data. A good agreement between experimental and theoretical results suggests a good prediction of lowest energy structure for all clusters calculated in the present study. [ABSTRACT FROM AUTHOR]