为什么镓团簇的熔点比大块的高？
Why do gallium clusters have a higher melting point than the bulk?
摘要：
对Ga $_{17}$和Ga $_{13}$簇进行了密度泛函分子动力学模拟，以了解最近观察到的小镓簇中高于体相的熔化温度[Breaux { \em et al.}，物理修订信函{ \bf 91}，215508（2003）]。用多重直方图技术计算的比热曲线表明，熔化温度远高于303 K的本体熔点，即Ga $_{17}$和Ga $_{13}$分别在650 K和1400 K左右。高于本体熔融温度主要归因于这些集群中的共价键合，在体中的共价金属键合相反。
英文摘要：
Density functional molecular dynamical simulations have been performed on Ga$_{17}$ and Ga$_{13}$ clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et al.}, Phys. Rev. Lett. {\bf 91}, 215508 (2003)]. The specific-heat curve, calculated with the multiple-histogram technique, shows the melting temperature to be well above the bulk melting point of 303 K, viz. around 650 K and 1400 K for Ga$_{17}$ and Ga$_{13}$, respectively. The higher-than-bulk melting temperatures are attributed mainly to the covalent bonding in these clusters, in contrast with the covalent-metallic bonding in the bulk.
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