https://doi.org/10.1007/s10053-000-9070-z
Temperature-dependent ionization potential of sodium clusters
1
Department of Physics, University of Jyväskylä, P.O. Box 35, 40351 Jyväskylä,
Finland
2
School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430, USA
Received:
16
April
1999
Revised:
6
July
1999
Published online: 13 August 2013
The ionization potential of sodium clusters (
) at a
finite temperature is studied using density functional theory and ab initio
molecular dynamics. The threshold regions of the photoionization efficiency curves are
deduced from the integrated IP distributions, which are obtained from the energy
eigenvalues of the highest occupied Kohn-Sham states during molecular dynamics by
applying a theoretically well-defined shift. The calculated ionization potentials are
directly compared to the experimental values. The energetically best geometry of
Na55 is found to be a slightly distorted icosahedron.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 71.24.+q – Electronic structure of clusters and nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
