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Molecular dynamical simulations of melting behaviors of metal clusters

机译:金属团簇熔化行为的分子动力学模拟

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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.
机译:通过分子动力学模拟广泛研究了金属团簇的熔融行为。计算结果表明,由于强烈的结构竞争,某些金属团簇的热容曲线存在波动。对于13原子,55原子和147原子团,熔点随原子序数的变化几乎相同;发现对于不同的金属团簇,八面体结构的动力学稳定性通常可以通过F.Baletto等人先前提出的标准来推断。 [J.化学物理116 3856(2002)]。

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