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- W2012244828 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." @default.
- W2012244828 created "2016-06-24" @default.
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- W2012244828 date "2010-10-29" @default.
- W2012244828 modified "2023-09-25" @default.
- W2012244828 title "Structures of Pbn(n= 21–30) clusters from first-principles calculations" @default.
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- W2012244828 doi "https://doi.org/10.1088/0953-8984/22/46/465501" @default.
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