On the electronic structures of GaAs clusters

Abstract

Ab initio molecular orbital theory is used to investigate the electronic and geometric structures of GaxAsy (x=y, 1<or=x<or=4) clusters. Correlation calculations are performed at the fourth-order many-body perturbation theory level. The ground state structure of Ga2As2 is found to be a rhombus, of Ga3As3, a Ga-capped trigonal bipyramid and, of Ga4As4, a rhombic prism. Electronic states, binding energies, ionization potentials and electron affinities of the clusters are presented and, wherever possible, compared with other published data in the literature. Mulliken population analysis indicates that the bonding in GaAs clusters is of a mixed type.