Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations

Photoelectron (PES) spectra from aluminum cluster anions, Al-n(-) (12 less than or equal to n less than or equal to 15), at various temperature regime s, were studied using ab initio molecular dynamics simulations and experime ntally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values o f the asymptotic exchange-correlation potential, agree well with the measur ed ones, allowing reliable structural assignments and theoretical estimatio n of the clusters' temperatures. [S0163-1829(99)51640-8].