A Theoretical Study of Alkali Metal Atomic Clusters: From Li-n to Cs-n (n=2-8)

摘要

A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Li-n to Cs-n (n = 2-8) has been done. The geometries of some isomers of the neutral, positive, and negative charged clusters have been determined. Some important properties have also been calculated: atomic binding energies, vertical and adiabatic ionization potentials, vertical and adiabatic electron affinities, static dipole polarizabilities, and energy gaps. Whenever possible they have been compared with experimental values yielding a reasonable agreement which supports some new values as reliable predictions. The data have been discussed ill light of the periodic table of elements trends. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109:1080-1093, 2009