Ab initio investigation of structures and stability of Al nP m clusters

Abstract

Various structural possibilities for Al n P m ( n+ m=3–6) neutral and anionic isomers were investigated using the density functional method of Becke's three-parameter hybrid exchange functional with the nonlocal correlation of Lee, Yang, and Parr. Berny structural optimization and frequency analyses are performed with the basis of 6-311+G(d) for both the neutrals and anions. The calculations predicted the existence of a number of previously unknown isomers. The calculation results show that the singlet structures have higher symmetries than those of doublet structures. The adiabatic electron affinities and vertical detachment energies calculated at the optimized ground-state structures agree satisfactorily with recent experimental values.