Geometric and electronic structure of clusters

  • G. Seifert
  • R. O. Jones
Article
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Abstract

The interplay between electronic and geometric structure is investigated for covalently bonded phosphorus clusters. We use a modification of the molecular dynamics/ density functional (MD/DF) method of Car and Parrinello, describing the electronic structure by a simplified linear combination of atomic orbitals (LCAO) approach. The results show clearly the tendency of phosphorus to threefold coordination, and substantial variations in bond angles lead to a large variety of isomers.

PACS

36.40 + d 
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Copyright information

© Springer-Verlag 1991

Authors and Affiliations

  • G. Seifert
    • 1
  • R. O. Jones
    • 2
  1. 1.Technische Universität Dresden, Sektion PhysikDresdenFederal Republic of Germany
  2. 2.Institut für Festkörperforschung, Forschungszentrum JülichJülichFederal Republic of Germany

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