Temperature-dependent ionization potential of sodium clusters
Department of Physics, University of Jyväskylä, P.O. Box 35, 40351 Jyväskylä,
2 School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430, USA
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