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

  title={Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations},
  author={Jaakko Akola and Matti Manninen and Hannu Hakkinen and Uzi Landman and Xi Li and Lai‐Sheng Wang},
  journal={Physical Review B},
Photoelectron(PES) spectra from aluminum cluster anions, Aln- (12 < n < 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… 

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7165 ͑1978͒. 13 Koopmans' theorem, ⑀ HOM O (N)ϭϪI(N), originally proposed

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For the aluminum 3s 2 3p 1 valence electrons, we use s-nonlocal and p-local components with cut-off radii of 2.1 and 2.5 a0, respectively. The KS orbitals are ex

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(b) For recent studies of Al clusters using this method see

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originally proposed in the context of the Hartree-Fock method, provides often a reasonable estimate for I (within the method), and is in a wide use in quantum chemistry