Molecular Dynamics study of palladium clusters: Size dependent analysis of structural stabilities and energetics of Pd(n) (n <= 40) via a Lennard-Jones type potential

BÖYÜKATA M., Belchior J. C.

CROATICA CHEMICA ACTA, cilt.81, sa.2, ss.289-297, 2008 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 81 Sayı: 2
  • Basım Tarihi: 2008
  • Dergi Adı: CROATICA CHEMICA ACTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.289-297
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

Possible stable structures and energetics of palladium clusters, Pd(n) (n = 2-40), have been investigated by performing molecular-dynamics simulations based on a Lennard-Jones type pair-potential. To determine a preferable growth mechanism, the growing pattern of Pd(n) clusters was analyzed via rearrangement collisions and the simple quenching technique. Main observed results are that palladium clusters prefer three-dimensional structures and spherical clusters of medium size appear to have five-fold symmetry. The results are compared with those from previous theoretical studies.