Theoretical study of structural and electronic properties of naked stoichiometric and nonstoichiometric indium phosphide clusters

In this paper results of calculations of structural and electronic properties of stoichiometric and nonstoichiometric indiumphosphide clusters with up to around 200 atoms are reported. The calculations were carried through using a simplified LCAO-DFT-LDA-TB scheme. We studied finite spherical parts of the zinc blende and wurtzite crystals, which were allowed to relax to the closest local-energy-minimum structure. For both the relaxed and unrelaxed structure, structural and electronic properties were analyzed. This procedure enables us to identify general and size-dependent properties. The properties of our interest include Mulliken populations, density of states, the HOMO-LUMO gap, the relative total energy, the spatial distribution of the frontier orbitals, and the structural relaxations.