The structures, stability, and photoelectron spectroscopy of GaPX− (X = C, Si, Ge; O, S; P and Ga) clusters

The equilibrium geometries and vibrational frequencies of GaPX− and GaPX (X = C, Si, Ge; O, S; P and Ga) have been studied by hybrid B3LYP functional at cc-PVTZ and aug-cc-PVTZ levels. The results predict that the most stable structure of GaPC− is linear while the others are trigonal. As for GaPX (X = C, Si, Ge; O, S; P and Ga), the ground structures of GaPC and GaPO are linear while the others are trigonal. The adiabatic electron affinities (AEAs) and vertical detachment energies (VDEs) of GaPX− are calculated at B3LYP/aug-cc-PVTZ level. And the order of the AEAs and VDEs of GaPX− are C < O < Ge ≈ Si < P < S < Ga and C < Ge ≈ Si < P < O < S < Ga, respectively. GaPC exhibits the lowest adiabatic electron affinities of all the clusters studied, indicating a particularly stable neutral species.