关于观察到的自由钠团簇的不规则熔化温度
On the observed irregular melting temperatures of free sodium clusters
摘要：
为了理解实验观察到的熔融性质，对Na $_{55}$、Na $_{92}$和Na $_{142}$团簇进行了密度泛函模拟[M. Schmidt \textit{et al.}，Nature（London）\textbf{393}，238（1998）]。熔化温度的计算值与实验值吻合得很好。计算揭示了几何和电子壳层效应之间相当微妙的相互作用，并提出了这样一个事实，即金属键合的量子力学描述是至关重要的定量理解实验观察到的熔化温度的变化。
英文摘要：
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238 (1998)]. The calculated melting temperatures are in excellent agreement with the experimental ones. The calculations reveal a rather subtle interplay between geometric and electronic shell effects, and bring out the fact that the quantum mechanical description of the metallic bonding is crucial for understanding quantitatively the variation in melting temperatures observed experimentally.
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