Zirconium microclusters: molecular-dynamics simulations and density functional calculations

Bastug T., Erkoc S., Hirata M., Tachimori S.

PHYSICA E, vol.8, no.3, pp.223-229, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 3
  • Publication Date: 2000
  • Doi Number: 10.1016/s1386-9477(00)00149-1
  • Journal Name: PHYSICA E
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.223-229
  • Middle East Technical University Affiliated: No


Structural stability and energetics of zirconium microclusters Zr, (n = 3-13) have been investigated by molecular-dynamics simulations and density functional calculations. A semi-empirical modelpotential energy function has been parametrized for the zirconium element by using the dimer interaction potential energy profile of Zr-2, which is calculated by the relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by a molecular-dynamics simulation. Relativistic density functional calculations have been performed for n = 3-7. It has been found that zirconium microclusters prefer to form three-dimensional compact structures. (C) 2000 Elsevier Science B.V. All rights reserved.