Molecular-dynamics simulations of uranium microclusters


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

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, vol.68, no.2, pp.440-445, 1999 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 2
  • Publication Date: 1999
  • Doi Number: 10.1143/jpsj.68.440
  • Journal Name: JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.440-445
  • Keywords: microclusters, molecular-dynamics, density-functional-theory, uranium-dimer, SLATER SCF CALCULATIONS, APPROXIMATION
  • Middle East Technical University Affiliated: Yes

Abstract

Structural stability and energetics of uranium microclusters, U-n (n = 3-13, 27-137), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been parameterised for the uranium element by using the dimer interaction potential energy profile of U-2, which is calculated by relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by molecular-dynamics simulation. It has been found that uranium microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical uranium clusters with sizes n = 27-137.