Structural and electronic properties of neutral clusters In12X (X = C, Si, Ge, and Sn) and their anions from first principles

The structural and electronic properties of In 12 X (X = C, Si, Ge, Sn) and their anions have been investigated using the density functional theory at BLYP and B3LYP levels. The equilibrium geometries of In 12 X (X = Si, Ge, and Sn) and their anions favor the pseudo D 5 h structures, while those of In 12 C and its anion tend to form C s ones. The calculated adiabatic electron affinities of In 12 Si and In 12 Ge are 2.01 and 2.04 eV, respectively, in good agreement with the available experimental data. The magnetic moments of the ground state In 12 X are all zero, indicating that they have closed shell electronic structures. Thus, indium behaves as a trivalent atom in the clusters.