A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

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 in light of the periodic table of elements trends. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009