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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Stabilities of Pb_ (n 20) Clusters
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Structures and Stabilities of Pb_ (n 20) Clusters

机译：Pb_（n 20）团簇的结构和稳定性

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摘要

We have performed global structural optimizations for neutral lead clusters Pb_n (n = 2-20) by using a genetic algorithm (GA) coupled with a tight-binding (TB) potential. The low-energy structures identified from a GA/TB search were further optimized at the DFT-PBE level. The calculated results show that the Pb_n (14 ＜ n ≤20) clusters favor compact spherical structures with hexagon and pentagon rings. These structures are different from those of Si_n, Ge_n, and Sn_n clusters which favor prolates in the same size range. The binding energies, second differences in energy, and fragmentation behaviors of the Pb_n clusters were also discussed. Pb_n (n = 4, 7, 10, 13, 15, and 17) clusters are found to be special stable clusters, which is in good agreement with the experimental results.
机译：我们已经通过使用遗传算法（GA）加上紧密结合（TB）潜力对中性铅簇Pb_n（n = 2-20）进行了全局结构优化。通过GA / TB搜索确定的低能结构在DFT-PBE级别得到了进一步优化。计算结果表明，Pb_n（14 ＜n≤20）团簇倾向于具有六边形和五边形环的紧凑球形结构。这些结构与Si_n，Ge_n和Sn_n簇的结构不同，后者在相同的大小范围内倾向于扁长。还讨论了Pb_n团簇的结合能，第二能级差和碎片行为。发现Pb_n（n = 4、7、10、13、15和17）团簇是特殊的稳定团簇，与实验结果非常吻合。

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