Thermodynamic properties of small aggregates of rare-gas atoms
Thermodynamic properties of small aggregates of rare-gas atoms
复制标题
稀有气体原子小聚集体的热力学性质
DOI：
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发表时间：
1975
期刊：
影响因子：
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通讯作者：
J. Kaelberer
中科院分区：
文献类型：
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作者：
R. Etters;J. Kaelberer
本工作报告的平衡热力学性质的氙，氪，氩原子的小集群，确定从偏置随机行走蒙特卡罗程序。原子团簇大小为3 ~ 13个原子。每个集群被发现有一个突然的液-气相变的温度远低于散装材料。对于十三个和十一个粒子团簇，观察到了突然的固液转变。对于小于11的团簇尺寸，在相当宽的温度范围内发生从固体到液体的逐渐过渡。计算了几种体系在不同温度下的键长数随键长的分布。讨论了箱形边界条件的影响。结果表明正确描述边界条件的重要性。一个令人惊讶的结果是缓慢的速度，系统性能接近批量行为作为集群大小的增加。
The present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.