6533b828fe1ef96bd128823e
RESEARCH PRODUCT
Influence of electronic and geometric properties on melting of sodium clusters
A. RytkönenM. ManninenKirsi Manninensubject
Molecular dynamicsMaterials scienceAb initio quantum chemistry methodsEnthalpy of fusionLatent heatBinding energyAtomMelting pointAb initioThermodynamicsPhysical chemistryAtomic and Molecular Physics and Opticsdescription
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 Na55 + and Na93 + 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-04-01 | The European Physical Journal D - Atomic, Molecular and Optical Physics |