Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1–20) clusters. Cage-like configurations where iridium atom is encapsulated inside a germanium cage predicted be favored for n ≥ 12. Doping Ir enhances stability corresponding frame. Our results highlight great IrGe13 which presents high-symmetry cage-like geometry peculiar structure in valence electrons Ge atoms delocalized exhibit shell structure. Absorption spectra, vertical ionization potentials, electron affinities also calculated discussed.