Molecular-dynamics simulations of water clusters

Date

2000-07-01

Author

Erkoç, Şakir
Guneyler, E

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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.

Subject Keywords

Water clusters, Molecular dynamics, Empirical potentials

URI

https://hdl.handle.net/11511/56375

Journal

PHYSICA E

DOI

https://doi.org/10.1016/s1386-9477(00)00116-8

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç and E. Guneyler, “Molecular-dynamics simulations of water clusters,” PHYSICA E, pp. 40–49, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56375.