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Structures and stabilities of Pb(n) (n <or= 20) clusters
Xiao-Ping Li1, Wen-Cai Lu, Qing-Jun Zang
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, PR China.
This study reveals that neutral lead clusters (Pb(n)) form compact, spherical structures, unlike silicon and germanium clusters. Specific lead cluster sizes exhibit enhanced stability, aligning with experimental findings.
Area of Science:
- Computational materials science
- Quantum chemistry
- Solid-state physics
Background:
- Understanding the structural and electronic properties of atomic clusters is crucial for materials science.
- Lead (Pb) clusters exhibit unique electronic behaviors due to relativistic effects.
- Previous studies on silicon (Si), germanium (Ge), and tin (Sn) clusters show different structural preferences.
Purpose of the Study:
- To determine the global low-energy structures of neutral lead clusters (Pb(n)) for n = 2-20.
- To investigate the structural transitions and stability of lead clusters.
- To compare the structural characteristics of lead clusters with those of other group-14 elements.
Main Methods:
- Global structural optimizations using a genetic algorithm (GA) combined with a tight-binding (TB) potential.
- Further refinement of low-energy structures using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional.
- Analysis of binding energies, second differences in energy, and fragmentation patterns.
Main Results:
- Lead clusters (Pb(n)) for 14 < n ≤ 20 favor compact, spherical structures featuring hexagon and pentagon rings.
- These spherical structures contrast with the prolate structures observed in Si(n), Ge(n), and Sn(n) clusters of similar sizes.
- Specific lead cluster sizes (n = 4, 7, 10, 13, 15, 17) were identified as exceptionally stable.
- The calculated stability trends show good agreement with experimental observations.
Conclusions:
- Neutral lead clusters adopt distinct structural motifs compared to their group-14 counterparts.
- The identified stable lead cluster sizes provide valuable insights for experimental synthesis and applications.
- Computational methods effectively predict the structural landscape and stability of lead clusters.
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