0000000000658973
AUTHOR
Lai-sheng Wang
showing 2 related works from this author
Aluminum cluster anions: Photoelectron spectroscopy andab initiosimulations
2000
Atomic structures and geometries, electronic structure, and temperature-dependent photoelectron spectra of ${\mathrm{Al}}_{N}^{\ensuremath{-}} (N=19\ensuremath{-}102)$ clusters are studied both theoretically via ab initio local-density-functional simulations, and experimentally with high-resolution measurements. The use of a theoretically well-defined energy shift in conjunction with a generalized Koopmans' theorem enables direct comparisons between the calculated density of states and the experimental photoelectron spectrum. Such comparisons, using photoelectron spectra calculated for various relaxed cluster geometries, enables a determination of the optimal structures of the clusters. The…
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
1999
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.