A Comparison of Structure, Stability of Neutral and Cationic Vanadium-doped Germanium Clusters GenV0/+ (n = 2 - 8) by using Density Function Theorym clusters GenV0/+ (n = 2 - 8) by using density function theory

Abstract

The geometries, stabilities and electronic properties of vanadium-doped germanium clusters GenV0/+ (n=2-8) were systematically investigated by using density functional theory (DFT) at the PBE level and the 6-311+G(d) basis set. The results show that the geometries of lowest-energy structures of the cationic clusters are only significant different from those of the neutral at n = 6 or 7. The ground state of neutral clusters is a doublet, except Ge2V which is a quartet while that of cationic clusters is a triplet, except Ge8V+, which is a singlet. The average binding energy values generally increase with increasing cluster size. The results from average binding energies showed that it is more stable for the cationic than neutral clusters at the same size. Furthermore, the calculated values of fragmentation energy, second-order energy difference, HOMO-LUMO gap and adiabatic ionization potential suggest that the neutral clusters possess higher stability when n = 2, 5, 8 and the cations are more stable when n = 2, 3, 5 and 6.