6533b826fe1ef96bd1284f01
RESEARCH PRODUCT
Effect of melting on ionization potential of sodium clusters
A. RytkönenM. Manninensubject
Materials scienceBinding energyAb initioMolar ionization energies of the elementsAtomic and Molecular Physics and OpticsMolecular dynamicsChemical physicsAb initio quantum chemistry methodsIonizationPhysics::Atomic and Molecular ClustersCluster (physics)Physics::Atomic PhysicsAtomic physicsIonization energydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-06-01 | The European Physical Journal D - Atomic, Molecular and Optical Physics |