title: Structures of Pb(n) (n = 21-30) clusters from first-principles calculations.
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.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin, People's Republic of China.
authors.forename: Xiao-Ping
authors.initials: XP
authors.lastname: Li
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Lu
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho