Molecular-dynamics simulations of water clusters

Abstract

The local minimum geometries and corresponding energy values of water clusters, [(H 2O) 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⩾6.