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RESEARCH PRODUCT
Density-functional based tight-binding study of small gold clusters
Th. FrauenheimMichael MoselerHannu HäkkinenPekka KoskinenGotthard SeifertSimone Sannasubject
Physicsself-consistent-field methodTight bindingOrbital-free density functional theoryCluster (physics)General Physics and AstronomyAtomic physicsspectroscopy and geometrical structure of clustersMolecular physicsPlanarity testingdensity functional theorydescription
In this paper, we report the ability of self-consistent-charge density-functional based tight-binding method to describe small gold clusters. We concentrate our investigations mainly on anions, and find that the method describes their geometric and electronic structures fairly well, in comparison with density-functional calculations. In particular, the method correctly reproduces the planarity of ground-state structures up to cluster sizes in agreement with experiment and density-functional theory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-01-30 |