Abstract

The ground and low-lying excited states of AlAs −, AlAs, AlAs 2 −, and AlAs 2 are studied using DFT and CCSD(T) approximation. AlAs − has a 2Σ + ground state with a 2Π state 1.08 kcal/mol above. AlAs has a 3Σ − ground state with the lowest 3Π and 1Σ + states at 2.32 and 15.14 kcal/mol, respectively. Adiabatic electron affinity (AEA) of AlAs is 1.91 eV at the CCSD(T) level. AlAs 2 − and AlAs 2 have 1 A 1 and 2 B 2 ground states, respectively. CCSD(T) predicts the AEA of AlAs 2 to be 2.07 eV. Electron detachment processes from AlAs − and AlAs 2 − ground states are presented and discussed.

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