Molecular-dynamics simulations of water clusters

Erkoc S., Guneyler E.

PHYSICA E, vol.8, no.1, pp.40-49, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 1
  • Publication Date: 2000
  • Doi Number: 10.1016/s1386-9477(00)00116-8
  • Journal Name: PHYSICA E
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.40-49
  • Middle East Technical University Affiliated: No


The local minimum geometries and corresponding energy values of water clusters, [(H2O)(n), n = 2-8], have been investigated by using the molecular dynamics simulation method. In the simulations two different potential energy functions of central-force model, CF and CF2, have been used. Particular attention was paid to investigate the effectiveness of these two empirical potential energy functions. CF has been used for n = 2 only, whereas CF2 has been used for n = 2-8. The cage structure of the water clusters appear for n greater than or equal to 6. (C) 2000 Elsevier Science B.V. All rights reserved.