6533b86cfe1ef96bd12c81f7
RESEARCH PRODUCT
Metal clusters on an inert surface: A simple model
J. KolehmainenHannu HäkkinenM. Manninensubject
Surface (mathematics)Magic number (programming)PlanarMaterials scienceAb initio quantum chemistry methodsJelliumPhysics::Atomic and Molecular ClustersCluster (physics)Atomic physicsValence electronGround stateMolecular physicsAtomic and Molecular Physics and Opticsdescription
The shapes of metal clusters (with 2 to 14 valence electrons) on an inert surface are studied with a simple model based on the ultimate jellium model. It is shown that within certain approximations the surface-cluster interaction can be described with an external potential in the Kohn-Sham method. No restrictions for the cluster geometry are imposed. The results show that depending on the strength of the interaction and on the size of the cluster, the ground state is either planar or three-dimensional, but in many cases both geometries are stable and there is a marked energy barrier between them. The results agree qualitatively with ab initio calculations of Na clusters on a NaCl(100) surface.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-05-01 |