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Öğe Differences in melting behaviours of disordered and symmetric clusters: AuN(N = 54–56)(Iop Publishing Ltd, 2006) Yildirim, E. K.; Guvenc, Z. B.We have investigated the melting behaviours of disordered and symmetric gold clusters (Au(N), N = 54 - 56) by means of molecular dynamics simulations. We have found that there is no single isolated lowest energy structure for this size of Au clusters. Instead there are many nearly degenerate disordered low lying structures. The melting behaviours of these disordered structures showed that the melting occurs as a gradual process in which initially, behaviours of the surface and the inner atoms are quite different from each other, and they do not mix until the beginning of the melting. On the other hand, the symmetric forms of the Au(N) ( N = 54 - 56) present different melting behaviours from those of the corresponding disordered structures. Their melting occurs suddenly, i.e. over a very short temperature interval. During the heating of these symmetric forms no phase changes occur until the melting temperature at which melting occurs as a collective motion of all the atoms in the cluster. On the other hand, the phase changes in the disordered structures take place as a result of both collective motions of all the atoms in the cluster, and as local displacements of the atoms.Öğe Molecular dynamics simulation of melting behaviour of small gold clusters: Au-N (N=12-14)(Iop Publishing Ltd, 2007) Yildirim, E. K.; Atis, M.; Güvenc, Z. B.We have investigated the melting behaviour of AuN (N = 12 - 14) clusters by means of molecular dynamics simulation on the basis of the Voter - Chen version of the embedded-atom method. The melting behaviour of the clusters is described in terms of short-time average temperatures and atomic coordination numbers of the clusters. Results have shown that during the melting process, the phase changes occur as a collective and simultaneous motion of all the atoms in a very short-time interval. Furthermore the Au-14 cluster presents a two-stage melting behaviour which is different from those of the Au-12 and Au-13 clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. The results of the isomer forming probabilities showed that the global minimum structures of these clusters are not always the most probable ones to be formed in the experiments.
