Structural and dynamical properties of transition metal clusters |
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Authors: | J Jellinek I L Garzón |
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Institution: | 1. Chemistry Division, Argonne National Laboratory, 60439, Argonne, IL, USA
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Abstract: | Results of molecular dynamics simulation studies of structural and dynamical properties of 12-, 13-, and 14-atom transition metal clusters are presented. The calculations are carried out using a Gupta-like potential expressed in reduced units. The transformation to absolute units involves two size-dependent parameters which effectively convert the potential into a size-dependent one. The minimum energy geometries of the clusters are obtained through the technique of simulated thermal quenching. A melting-like transition is observed as the energy of the clusters is increased. A novel element of the transition is that it may involve a premelting state. |
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