Affiliations: Laboratoire de Spectrométrie Ionique et Moléculaire, UMR 5579 (Université Claude Bernard Lyon 1 & CNRS), 43 boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex, France | [x] Department of Chemistry, University of Patras, Greece | [y] Department of Physics, University of Patras, Greece
Abstract: The SinKp(+) (n⩽6, p⩽2) clusters with different spin configurations have been systematically investigated by using the density functional theory with B3LYP. Equilibrium geometries, population analysis, binding energies, adiabatic and vertical ionization potentials as well as electric dipole moments and static dipolar polarizabilities, have been calculated and are discussed for each considered size. For the most stable isomers, the structure of the neutral SinKp and cationic SinKp+ clusters are found to keep the frame of the corresponding Sin, potassium atoms being adsorbed at the surface. The localization of the potassium cation is not the same one as that of the neutral atom. K+ ion is preferentially located on a Si atom while the K atom is preferentially attached at a bridge site. The population analysis show that the electronic structure of SinKp can be described as Sinp−+pK+ for the small sizes considered here. Binding energies and ionization potentials are compared to those of sodium and lithium-doped silicon clusters.
