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Li XP, Lu WC, Wang CZ, et al. Structures of Pb(n) (n = 21-30) clusters from first-principles calculations. J Phys Condens Matter. 2010;22(46):465501doi: 10.1088/0953-8984/22/46/465501.
Li, X. P., Lu, W. C., Wang, C. Z., & Ho, K. M. (2010). Structures of Pb(n) (n = 21-30) clusters from first-principles calculations. Journal of physics. Condensed matter : an Institute of Physics journal, 22(46), 465501. https://doi.org/10.1088/0953-8984/22/46/465501
Li, Xiao-Ping, et al. "Structures of Pb(n) (n = 21-30) clusters from first-principles calculations." Journal of physics. Condensed matter : an Institute of Physics journal vol. 22,46 (2010): 465501. doi: https://doi.org/10.1088/0953-8984/22/46/465501
Li XP, Lu WC, Wang CZ, Ho KM. Structures of Pb(n) (n = 21-30) clusters from first-principles calculations. J Phys Condens Matter. 2010 Nov 24;22(46):465501. doi: 10.1088/0953-8984/22/46/465501. Epub 2010 Oct 29. PMID: 21403370.
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J Phys Condens Matter. 2010 Nov 24;22(46):465501. doi: 10.1088/0953-8984/22/46/465501. Epub 2010 Oct 29.

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

Journal of physics. Condensed matter : an Institute of Physics journal

Xiao-Ping Li, Wen-Cai Lu, C Z Wang, K M Ho

Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin, People's Republic of China.

PMID: 21403370 DOI: 10.1088/0953-8984/22/46/465501

Abstract

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 (Pb(22 - 26)) or three (Pb(27 - 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.

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