LAUSR

Abstract Using density functional theory (DFT), we discuss the structures of neutral, anionic, cationic d10 configuration clusters (Ga, Ge, In, Sn and Sb) and Al doping neutral, anionic, cationic d10 configuration clusters that contain 13 atoms. By calculating, the lowest energy geometries of M13(0, ±1) and M12Al(0, ±1) clusters (M = Ga, Ge, In, Sn and Sb) are determined. It is found that the most stable structures of the M12Al(0, ±1) clusters are similar to the M13(0, ±1) clusters, except for Ga13+ and Ga12Al+, In13 and In12Al, Sn13 and Sn12Al, and Sb13− and Sb12Al−. The binding energies, electronic properties including electron affinity (VDE and AEA), ionization energies (VIP and AIP), and HOMO-LUMO gaps, natural population analysis, and magnetic moments are calculated. The calculated binding energy shows that the doping of Al atom in M13(0, ±1) clusters can enhance the stability. For electronic properties, the VDEs of M13 and M12Al clusters are similar to the AEAs of them. The AIPs of M13 clusters are higher than those of M12Al. Local peaks of HOMO-LUMO gaps are found at Ga13(0, ±1), In13+, Sn13, Ga12Al, Sb12Al, Ge12Al+, and Sn12Al+ clusters. The magnetic moments of M12Al clusters are larger than M12Al±1 clusters.