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Cluster geometries from density functional calculations — prospects and limitations

  • R. O. Jones
Conference paper

Abstract

The use of density functional methods to calculate the structures and energies of clusters of atoms is discussed. Applications to phosphorus and sulphur show that unexpected structures occur even in small clusters. Calculations of many isomers of carbon clusters from C4 to C32.) (n even) show striking results, with periodic patterns in several structural classes. Gradient corrections are signiacant, but regular within a. given cluster type. Some strengths and limitations of the approach are discussed.

PACS

36.40.−c Atomic and molecular clusters 61.46.+w Clusters, nanoparticles, and nanocrystalline materials 

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Copyright information

© Springer-Verlag Italia 1999

Authors and Affiliations

  • R. O. Jones
    • 1
  1. 1.Institut für FestkörperforschungForschungszentrum JülichJülichGermany

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