https://doi.org/10.1140/epjd/e2004-00002-x
Influence of electronic and geometric properties on melting of sodium clusters
NanoScience Center, Department of Physics, PB 35 (YFL),
University of Jyväskylä, 40014 Jyväskylä, Finland
Corresponding author: a kirsi.manninen@phys.jyu.fi
Received:
10
September
2003
Revised:
30
October
2003
Published online:
20
January
2004
Systematics of the melting transition for sodium clusters with 40–355 atoms
has been studied with both ab initio and semiclassical molecular
dynamics simulations. The melting temperatures obtained with an
ab initio method for Na
and Na
correlate well
with the experimental results. The semiclassically determined melting
temperatures show similarities with the experimentally determined ones in
the size region from 55 to 93 and near size 142, and the latent heat in the
size region from 55 to 139, but not elsewhere in the size region studied.
This indicates that the nonmonotonical melting behavior observed experimentally
cannot be fully explained by geometrical effects.
The semiclassically determined melting temperature and the
latent heat correlate quite well, indicating that they respond similarly
to changes in cluster geometry and size. Similarly,
the binding energy per atom seems to correlate
with the melting temperature and
the latent heat of fusion.
PACS: 36.40.Ei – Phase transitions in clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
