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

Structural and electronic properties of semiconductor binary microclusters AlnAsm+ 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 6-311+G(d). The charged-induced structural changes in these cations have been discussed. The strong As-As bond is also favored over Al-As bonds in the AlnAsm+ cations in comparison with corresponding neutral cluster. With Asm forming the base, adding Al atom(s) in different positions would find the stable structures of AlnAsm+ cations quickly and correctly. AlAs2+, AlAs4+, and AlAs6+ are predicted to be species with high stabilities and possible to be produced experimentally.