The influence of hydrogen saturation on the local densities of states in small Si, Ge and GaAs clusters

Abstract

Abstract The influence of the “cluster surface” on cluster densities of states (DOS) of small Si, Ge and GaAs clusters is analysed by means of SCF-Xα-SW calculations. The saturation of the “dangling bonds” is simulated by adding hydrogen atoms at the nearest neighbour sites of the outer atoms. This results in the disappearance of a cluster surface state in the local densities of states (LDOS) on the central atom sites. The relation of experimental solid state data with these local densities of states, together with cluster Auger line shapes and cross-relaxation energies, are discussed.