Ab initio study of neutral and charged SinNap(+) (n <or= 6, p <or= 2) clusters.
Ab initio calculations in the framework of the density functional theory, with B3LYP functional, are performed to study the lowest-energy isomers of silicon sodium clusters Si(n)Na(p)(+) (n <or= 6, p <or= 2). The stability and the structural and electronic properties of neutral and positively charged systems are examined. The structure of Si(n)Na(p) keeps the frame of the corresponding Si(n) cluster unchanged, and the electronic structure of Si(n)Na(p) is similar to that of the corresponding negative system Si(n)(p-). Adsorption energies, vertical and adiabatic ionization potentials, electric dipole moments, and static dipolar polarizabilities are calculated for each considered isomer.
Sporea
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Laboratoire de Spectrométrie Ionique et Moléculaire, UMR 5579, Université Claude Bernard Lyon 1 & CNRS, 43 boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex, France.
Rabilloud
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Allouche
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AR
Frécon
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