Structures of Pb-n (n=21-30) clusters from first-principles calculations

TitleStructures of Pb-n (n=21-30) clusters from first-principles calculations
Publication TypeJournal Article
Year of Publication2010
AuthorsLi XP, Lu WC, Wang CZ, Ho KM
Journal TitleJournal of Physics-Condensed Matter
Date Published11/24
ISBN Number0953-8984
Accession NumberISI:000283838800011
Keywordscarbon clusters, energy, ions, lead clusters, potentials, size, spectroscopic properties, stabilities, tin, transition

Neutral lead clusters Pb-n (n = 21-30) were studied using a genetic algorithm (GA)/tight-binding (TB) search combined with density functional theory (DFT)-Perdew-Burke-Ernzerhof (PBE) calculations. The calculated results show that the Pb-n (22 <= n <= 30) clusters favor endohedral cage structures with two (Pb22-26) or three (Pb27-30) endohedral atoms. The binding energies, stabilities, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of the Pb-n clusters were also discussed. The results from our calculations also indicate that Pb-24 and Pb-28 are especially stable clusters compared with their neighbors.

URL<Go to ISI>://000283838800011
Alternate JournalJ Phys-Condens Mat