a School of Material Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China
b Institute of Material Chemistry, Shanxi Normal University, Linfen 041004, People's Republic of China
Abstract:
Structural and electronic properties of semiconductor binary microclusters AlnPm+ 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 AlnPm+ cations in comparison with corresponding neutral cluster. With Pm forming the base, adding Al atom(s) in different positions would find the stable structures of AlnPm+ cations quickly and correctly. Both AlP4+ and AlP6+ are predicted to be species with high stabilities and possible to be produced experimentally.