Effect of melting on ionization potential of sodium clusters |
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Authors: | A Rytkönen M Manninen |
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Institution: | 1.Department of Physics, University of Jyv?skyl?, P.O. Box 35 (YFL), 40014 University of Jyv?skyl?, Finland,FI |
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Abstract: | 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.
Received 1st November 2002 Published online 24 April 2003
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ID="a"e-mail: ar@phys.jyu.fi |
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Keywords: | PACS 36 40 Cg Electronic and magnetic properties of clusters – 36 40 Ei Phase transitions in clusters |
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