Composition dependent properties of GaAs clusters
We used a combination of first principles electronic structure calculation and semi-empirical methods to study the composition dependence of physical properties of small and medium sized GaAs clusters, Structures and physical properties of Ga10-n As-n(n = 0, 1, 2,..., 10) clusters were determined using the ab initio Hartree-Fock method, with the STO-3G basis set. It was found that the structures of these clusters strongly depend on the composition and generally As-rich clusters arc more stable than Ga-rich clusters. The dipole moment, HOMO-LUMO gap. vertical ionization energy, vertical electron affinity also depend on composition of the clusters and show an even/odd alteration with the number of Ga atoms (or As atoms) in the cluster. (C) 2001 Elsevier Science B.V. All rights reserved.
gaas electronic structured cluster nanoparticles semiconductor ab initio calculation