Geometric structures and dipole moments of Pbn (n=13–18) clusters from ab initio quantum-chemical calculations

Lei, Yaguo; Zhao, Lixia; Feng, Xiaojuan; Zhang, Meng; Luo, Yuxiang

doi:10.1016/j.theochem.2010.02.006

Cited by 6 publications

(3 citation statements)

References 30 publications

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“…The lowest-energy structures of Pb 13 and Pb 14 are consistent with the previous theoretical results . They found a new lowest-energy isomer for Pb 15 , which is a distorted decahedron structure with O h symmetry . An overall conclusion was made about the lowest-energy structures of Pb n ( n = 13–18) clusters: they prefer compact structures.…”

Section: Main Group Metal Clustersmentioning

confidence: 98%

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Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

et al. 2015

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Section: Main Group Metal Clustersmentioning

confidence: 98%

“…Lately, Lei et al explored the geometric structures and dipole moments of Pb n ( n = 13–18) clusters . They used the basin-hopping method glue potential to obtain the initial structures and then performed further optimizations with the MP2/LANL2DZ level of theory.…”

Section: Main Group Metal Clustersmentioning

confidence: 99%

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

et al. 2015

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“…They noted the deviation of Pb N structures from the motifs found for tin and germanium for N ≤ 7. Lei et al 23 reported structures for Pb 13 -Pb 18 and their dipole moments. Large-scale simulations on lead clusters with thousands of atoms using a simple glue-potential were carried by Hendy and Hall.…”

Section: Introductionmentioning

confidence: 99%

Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters

Götz

Shayeghi

Johnston

et al. 2014

The Journal of Chemical Physics

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Combining molecular beam electric deflection experiments and global optimization techniques has proven to be a powerful tool for resolving equilibrium structures of neutral metal and semiconductor clusters. Herein, we present electric molecular beam deflection experiments on PbN (N = 7-18) clusters. Promising structures are generated using the unbiased Birmingham Cluster Genetic Algorithm approach based on density functional theory. The structures are further relaxed within the framework of two-component density functional theory taking scalar relativistic and spin orbit effects into account. Quantum chemical results are used to model electric molecular beam deflection profiles based on molecular dynamics calculations. Comparison of measured and simulated beam profiles allows the assignment of equilibrium structures for the most cluster sizes in the examined range for the first time. Neutral lead clusters adopt mainly spherical geometries and resemble the structures of lead cluster cations apart from Pb10. Their growth pattern deviates strongly from the one observed for tin and germanium clusters.

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Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Zhang,

Li,

2024

Eur J Inorg Chem

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Carbon family elements (Si, Ge, Sn, Pb) have attracted a lot of attention because of their unique structural features and potential applications in microelectronics industry. Here, the structure, chemical stability, electronic properties, and nonlinear optical properties of neutral and charged Au@X20H20 (X = Si, Ge, Sn, Pb) clusters have been systematically studied using density‐functional theory calculations. Structurally, the neutral/anionic Au@X20H20 (X = Si, Ge, Sn) as well as cationic Au@Pb20H20 possess Au‐endohedral (XH)20 unit, forming fullerene‐like framework, whereas other species are Au‐doped structures with hydrogen‐bridged bond. Analysis of binding energy and HOMO‐LUMO energy gaps reveals that the charged clusters possess high chemical stabilities due to closed‐shell structures. The charge transfers from X20 cage to Au atom, and the Au atom acts as electron acceptor. The Au atom and charged states play an important role in the structural stability, and can effectively modulate the electronic properties of clusters. Interestingly, the neutral Au@X20H20 (X = Si, Sn) clusters possess large first hyperpolarizabilities, especially for Au@Sn20H20, which has remarkably giant value (~5.65 × 10^8 a.u.), and the enhanced NLO behaviors can be further explained by the TDDFT calculation. The work may provide a theoretical reference for further applications considered as novel cluster‐assembled nanomaterials.

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Geometric structures and dipole moments of Pbn (n=13–18) clusters from ab initio quantum-chemical calculations

Cited by 6 publications

References 30 publications

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

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Geometric structures and dipole moments of Pbn (n=13–18) clusters from ab initio quantum-chemical calculations

Cited by 6 publications

References 30 publications

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X20H20 (X=Si, Ge, Sn, Pb) clusters

Contact Info

Product

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About

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters