First principles study of the structure, electronic state and stability of AlnPm+ cations

Abstract Structural and electronic properties of semiconductor binary microclusters Al n P m + cations have been investigated using the B3LYP–DFT method in the ranges of n =1,2 and m =1–7. Full structural optimization, adiabatic ionization potentials calculation and frequency analysis are performed with the basis of 6-311G(d). The charge-induced structural changes in these cations have been discussed. The strong P–P bond is also favored over Al–P bonds in the Al n P m + cations in comparison with corresponding neutral cluster. With P m forming the base, adding Al atom(s) in different positions would find the stable structures of Al n P m + cations quickly and correctly. Both AlP 4 + and AlP 6 + are predicted to be species with high stabilities and possible to be produced experimentally.