Configuration, Energy, and Heat Capacity of Small Spherical Clusters of Atoms
Configuration, Energy, and Heat Capacity of Small Spherical Clusters of Atoms
复制标题
小球形原子簇的构型、能量和热容
DOI：
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发表时间：
1970
期刊：
影响因子：
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通讯作者：
J. J. Burton
中科院分区：
文献类型：
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作者：
J. J. Burton
计算了极小团簇的构型、能量、振动频率分布和热容。这些团簇的性质并不像从大晶体表面性质推断的那样。单位面积的表面能不是半径的光滑函数，每个原子的热容不是团簇尺寸的单调函数。热容量的行为导致19至43个原子的团簇的熵达到峰值。该熵峰的存在影响气相成核。它还导致大约43个原子的团簇在高于固体熔化温度的温度下相对于无限固体是亚稳态的。
The configuration, energy, vibrational frequency distribution, and heat capacity of very small clusters are calculated. The properties of these clusters are not as expected from extrapolation from large crystal surface properties. The surface energy per unit area is not a smooth function of the radius, and the heat capacity per atom is not a monotonic function of the cluster size. The behavior of the heat capacity gives rise to a peak in the entropy for clusters of between 19 and 43 atoms. The presence of this entropy peak affects vapor phase nucleation. It also causes clusters of about 43 atoms to be metastable with respect to the infinite solid at temperatures above the melting temperature of the solid.