Abstract
The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55- and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in general by a criterion proposed earlier by F. Baletto et al. [J. Chem. Phys. 116 3856 (2002)] for the statically stable structures.
Highlights
INTRODUCTIONAs aggregations of tens to millions of atoms or molecules, have very important applications in the fields such as material science, nano electronics, nano catalysts etc. due to their peculiar physical and chemical properties.[1,2,3,4,5,6] Studies on the properties of clusters (for example, the ground-state geometric and electronic structure) have become a very important filed
The temperature is controlled by the Berendsen thermostat,[30] and the Newtonian equation is integrated with a time step of 1 fs by applying the velocity Verlet algorithm. 1×106 molecular dynamics (MD) steps are propagated at each temperature point
Through analyzing the heat capacity curves of all clusters investigated, one can find that, for the small clusters, some heat capacity curves show very clear peaks, but there are fluctuations in the heat capacity curves of some other clusters and no regular peaks occur in that cases
Summary
As aggregations of tens to millions of atoms or molecules, have very important applications in the fields such as material science, nano electronics, nano catalysts etc. due to their peculiar physical and chemical properties.[1,2,3,4,5,6] Studies on the properties of clusters (for example, the ground-state geometric and electronic structure) have become a very important filed. Due to their peculiar physical and chemical properties.[1,2,3,4,5,6] Studies on the properties of clusters (for example, the ground-state geometric and electronic structure) have become a very important filed. For some small-sized clusters (e.g., containing 200 atoms or less), there are significant size effects (e.g., the melting point varies non-monotonically with the increasing cluster size)[18] and special melting behaviors (e.g., the solid-liquid coexistence). The investigation by Jarrold et al revealed that the reactivity of Al clusters can be enhanced through cluster melting;[19] Mottet et al found the melting points of Ag clusters can be changed by doping;[20] The correlations with structural changes are often investigated to explore the melting behaviors of metal clusters in detail.
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