Molecular-dynamics simulations of uranium microclusters

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

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, cilt.68, sa.2, ss.440-445, 1999 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 68 Sayı: 2
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1143/jpsj.68.440
  • Dergi Adı: JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.440-445
  • Anahtar Kelimeler: microclusters, molecular-dynamics, density-functional-theory, uranium-dimer, SLATER SCF CALCULATIONS, APPROXIMATION
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.