Collisionless fragmentation of non-rotating Ni-n (n=4-14) clusters: a molecular dynamics study


Avci H., Civi M., Guvenc Z., Jellinek J.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, cilt.36, sa.16, ss.3487-3507, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36 Konu: 16
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1088/0953-4075/36/16/310
  • Dergi Adı: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
  • Sayfa Sayıları: ss.3487-3507

Özet

Collisionless fragmentation of non-rotating Ni-n (n = 4-14) clusters is studied using micro-canonical molecular dynamics (MD) computer simulations. The clusters are modelled by an embedded-atom potential energy surface. The distributions of the channel-specific fragmentation probabilities, and the global and channel-specific fragmentation rate constants are computed and analysed as functions of the internal energy and size of the clusters. The trends derived from the dynamical calculations are compared to the fragmentation energy patterns, those of the Rice-Ramsperger-Kassel (RRK) and statistical approaches. The rate constants are an order of magnitude smaller for the RRK model than with both the MD and transition-state theory approaches. The results are also compared with the other multi-channel fragmentation works.