Ab initio investigation of structures and properties of mixed silicon-potassium Si_{n}K_{p} and Si_{n}K_{p}^{+} (n ⩽6, p≤ 2) clusters
Titel:
Ab initio investigation of structures and properties of mixed silicon-potassium Si_{n}K_{p} and Si_{n}K_{p}^{+} (n ⩽6, p≤ 2) clusters
Auteur:
Rabilloud, F. Sporea, C.
Verschenen in:
Journal of computational methods in sciences and engineering
Paginering:
Jaargang 7 (2008) nr. 3-4 pagina's 273-286
Jaar:
2008-04-28
Inhoud:
The Si_{n}K_{p}^{(+)} (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 Si_{n}K_{p} and cationic Si_{n}K_{p}^{+} clusters are found to keep the frame of the corresponding Si_{n}, 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 Si_{n}K_{p} can be described as Si_{n}^{p-} + p K^{+} for the small sizes considered here. Binding energies and ionization potentials are compared to those of sodium and lithium-doped silicon clusters.
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