A density functional study of small neutral, anionic, and cationic indium clusters Inn, Inn−, and Inn+ (n = 2–15)

Abstract

The density functional theory (DFT) is used to investigate the geometries, relative stabilities, electronic properties and natural population analysis for small neutral, anionic, and cationic indium clusters. From 2D to 3D structures of the neutral, anionic, and cationic indium clusters are studied. The optimized results indicate that the geometries of the anionic and cationic indium clusters exhibit large similarities from those of neutral indium. According to the calculations of the averaged binding energy, fragmentation energy, and second-order energy difference, we estimate the relative stabilities of Inn(0,±1) clusters. Odd–even alterations are found in the adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) for the neutral, anionic, and cationic indium clusters. In14 has the highest AEA, In10 has the highest VDE, In13 has the highest AIP, and In5 has the highest VIP. The HOMO–LUMO gaps are also calculated for the Inn(0,±1) clusters to investigate their electronic properties. Natural population analysis reveals that the sign of the charge are zero for Inn clusters, Inn− clusters occupy the negative charges and Inn+ clusters occupy the positive charges.