钠原子团簇物理学
On Properties of Sodium Clusters
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摘要: 发展了一个与距离相关的紧密结合分子动力学模型来系统研究钠原子团簇Nan的结构、热力学和碰撞动力学性质.计算结果能够很好地符合从头计算法(abinition)的计算结果和实验结果.同时也探讨了这种有限数目团簇随温度升高可能发生的从类固相到类液相的相变和在碰撞过程中形成双团簇(Nan)2的动力学稳定性. Based on the tightbinding molecular dynamics, the structural, thermodynamical and collision properties are systematically studied for Nan. Present claculations are successful in reproducing some of the experimental data and in agreement very well with some other ab initio calculations. We also investigate the transition from solidlike phase to liquidlike phase with increasing temperature for this finite system and the stability of dimer (Nan)2 formed in cluster collisions.Abstract: Based on the tightbinding molecular dynamics, the structural, thermodynamical and collision properties are systematically studied for Nan. Present claculations are successful in reproducing some of the experimental data and in agreement very well with some other ab initio calculations. We also investigate the transition from solidlike phase to liquidlike phase with increasing temperature for this finite system and the stability of dimer (Nan)2 formed in cluster collisions.