Zirconium microclusters: molecular-dynamics simulations and density functional calculations

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

PHYSICA E, cilt.8, sa.3, ss.223-229, 2000 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 3
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s1386-9477(00)00149-1
  • Dergi Adı: PHYSICA E
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.223-229
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.