Journal of Physical Chemistry A, Vol.110, No.18, 6032-6038, 2006
Theoretical study of mixed silicon-lithium clusters SinLip(+) (n=1-6, p=1-2)
Theoretical study on the structures of neutral and singly charged SinLip(+) (n) 1- 6, p = 1- 2) clusters have been carried out in the framework of the density functional theory (DFT) with the B3LYP functional. The structures of the neutral SinLip and cationic SinLip+ clusters are found to keep the frame of the corresponding Si-n, Li species being adsorbed at the surface. The localization of the lithium cation is not the same one as that of the neutral atom. The Li+ ion is preferentially located on a Si atom, while the Li atom is preferentially attached 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 Si-n(p-) + pLi(+) for the small sizes considered. Vertical and adiabatic ionization potentials, adsorption energies, as well as electric dipole moments and static dipolar polarizabilities, are calculated for each considered isomer of neutral species.