Structures and stabilities of Pb (n ≤ 20) clusters
Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 113, Issue: 22, Page: 6217-6221
2009
- 37Citations
- 16Captures
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Article Description
We have performed global structural optimizations for neutral lead clusters Pb (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 (14 < n ≤ 20) clusters favor compact spherical structures with hexagon and pentagon rings. These structures are different from those of Si ,Ge , and Sn clusters which favor prolates in the same size range. The binding energies, second differences in energy, and fragmentation behaviors of the Pb clusters were also discussed. Pb (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. © 2009 American Chemical Society.
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