Molecules for materials:: Structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2F-n (n=1-6):: A wealth of unusual structures

Fifty-seven stationary-point structures were identified in a systematic investigation of the Ge2Fn/Ge2Fn- system (n=1-6) by five density functional theory methods with DZP ++ basis sets (BHLYP, B3P86, B3LYP, BP86, and BLYP, as shown top to bottom in the Ge2F2 structures). Adiabatic electron affinities, vertical electron affinities, and anion vertical detachment energies were also calculated, as well as three types of dissociation energies pertaining to the global minima for each compound. The theoretical predictions are in good agreement with the limited available experimental data.