Study on structure, stability and chemical bonding of small Pb-doped Li clusters

Abstract:

The geometrical structures of lower energies LinPb(n=7-9) binary clusters have been investigated through B3LYP method of density functional theory where the basis set includes the all electrons 6-311++g(d, p) to lithium atom and relativistic effective core potentials to lead atom. Simultaneously, we have been studied the chemical bond and stability of the lowest energy structures. The investigation suggest that the chemical bond between the impurity lead atom and lithium atoms is covalent bond, bonding valence electron-pair tend to lead atom. The energy gap between the highest occupied molecular orbital(HOMO) and the lowest unoccupied molecular orbital(LUMO) of Li8Pb cluster’s ground state configuration is larger than LinPb(n=7 and 9) clusters’. In addition, based on the atomization energy per atom, vertical ionization energy and vertical electron affinity calculations, Li8Pb cluster’s ground state configuration is the most stable one.