Predicting the structural evolution of Gen- (3 ≤ n ≤ 20) clusters: an anion photoelectron spectroscopy simulation.

Spectroscopic evidence for the structural evolution of Gen- (3 ≤ n ≤ 20) clusters is provided by means of simulated anion photoelectron spectra (PES). Both adiabatic detachment energies and HOMO-LUMO gaps of the selected low-lying candidates match well with those measured in experiment. This work demonstrates that PES is a highly sensitive technique for probing both electronic and geometric structures of atomic clusters, whose structural evolution is an elemental signature with characteristic features.