Structures and Stabilities of Pb-n (n <= 20) Clusters

TitleStructures and Stabilities of Pb-n (n <= 20) Clusters
Publication TypeJournal Article
Year of Publication2009
AuthorsLi XP, Lu WC, Zang QJ, Chen GJ, Wang CZ, Ho KM
Journal TitleJournal of Physical Chemistry A
Volume113
Pages6217-6221
Date Published06/04
ISBN Number1089-5639
Accession NumberISI:000266545300002
Keywordscarbon clusters, ge, ions, lead, photoemission, si, spectra, spectroscopic properties, tin, transition
Abstract

We have performed global structural optimizations for neutral lead clusters Pb-n (n = 2-20) by using a genetic algorithm (GA) coupled with,a fight-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.

URL<Go to ISI>://000266545300002
DOI10.1021/Jp810107c