AN EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CONSTRUCTED FROM PAIR-INTERACTIONS


ERKOC S.

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, vol.32, no.3, pp.257-260, 1994 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 3
  • Publication Date: 1994
  • Doi Number: 10.1007/bf01437156
  • Journal Name: ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.257-260

Abstract

A new empirical potential energy function (PEF) is proposed, which is formed from pair-interactions only, and contains the many-body contributions; The PEF satisfies bulk cohesive energy and bulk stability condition. The PEF is parameterized for copper, silver, and gold elements in fee crystal structure. The elastic constants C-11 and C-12 and the bulk modulus of the elements are calculated, and the structural stability and energetics of microclusters containing 3 to 7 atoms of the same elements are investigated.