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

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

1999-09-29

arxiv.org/abs/physics/9909058v1

Phys. Rev. B 60, 11297 (1999)

Physics

Atomic and Molecular Clusters

RevTex, 3 gif figures. Scheduled for Oct 15, 1999, issue of Phys. Rev. B as Rapid Communication

Scientific paper

10.1103/PhysRevB.60.R11297

Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) 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.

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