First principles study of the structure, electronic state and stability of AlnAsm− anions

Structural and electronic properties of semiconductor binary microclusters AlnAsm− anions have been investigated using the B3LYP-DFT method in the ranges of n = 1,2 and m = 1–7. Full structural optimization, adiabatic electron affinities calculation and frequency analysis are performed with the basis of 6–311 + G(d). The charged-induced structural changes in these anions have been discussed. The strong As–As bond is also favored over Al–As bonds in the AlnAsm− anions in comparison with corresponding neutral cluster. Among different AlAsm− and Al2Asm− (m = 1–7) anions, AlAs4− and Al2As3− are most stable.