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 regimes, were studied using ab initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures. [S0163-1829(99)51640-8].