| Abstract
| - Theoretical study on the structures of neutral and singly charged SinLip(+) (n = 1−6, p = 1−2) clusters havebeen carried out in the framework of the density functional theory (DFT) with the B3LYP functional. Thestructures of the neutral SinLip and cationic SinLip+ clusters are found to keep the frame of the correspondingSin, Li species being adsorbed at the surface. The localization of the lithium cation is not the same one as thatof the neutral atom. The Li+ ion is preferentially located on a Si atom, while the Li atom is preferentiallyattached at a bridge site. A clear parallelism between the structures of SinNap and those of SinLip appears.The population analysis show that the electronic structure of SinLip can be described as Sinp- + pLi+ for thesmall sizes considered. Vertical and adiabatic ionization potentials, adsorption energies, as well as electricdipole moments and static dipolar polarizabilities, are calculated for each considered isomer of neutral species.
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