Effect of melting on ionization potential of sodium clusters
Department of Physics, University of Jyväskylä,
P.O. Box 35 (YFL), 40014 University of Jyväskylä, Finland
Corresponding author: a email@example.com
Published online: 24 April 2003
The effect of melting transition on the ionization potential has been studied for sodium clusters with 40, 55, 142, and 147 atoms, using ab initio and classical molecular dynamics. Classical and ab initio simulations were performed to determine the ionization potential of Na142 and Na147 for solid, partly melted, and liquid structures. The results reveal no correlation between the vertical ionization potential and the degree of surface disorder, melting, or the total energy of the cluster obtained with the ab initio method. However, in the case of 40 and 55 atom clusters, the ionization potential seems to decrease when the cluster melts.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Ei – Phase transitions in clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003