Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

Rabanal‐León, Walter A.; Tiznado, William; Osorio, Edison; Ferraro, Franklin

doi:10.1039/c7ra11449d

Cited by 20 publications

(8 citation statements)

References 72 publications

(105 reference statements)

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“…For this purpose, we have first optimized the ground state structures of Pb n + and Pb n I + ( n ≤ 10), and calculated the binding energy of an I atom to Pb n + clusters, which is defined as − E (Pb n I + ) + E (Pb n + ) + E (I). As shown in Figure , the lead cluster cations with n ≤ 4 exhibit a quasi-planar structure, while those with n > 5 are three-dimensional structures, in agreement with the previous investigations reported by other researchers ,, (details of energies are provided in Supporting Information). The structures of Pb n + are modified to some extent when binding an I atom.…”

Section: Resultssupporting

confidence: 89%

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane

Yang

Huang

et al. 2020

J. Phys. Chem. A

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Utilizing a magnetron-sputtering (MagS) source in tandem with a multiple-ion laminar flow tube (MIFT) reactor and a customized triple quadrupole mass spectrometer (TQMS), we have prepared clean Pb n + (n = 1–13) clusters and measured their reactivity with iodomethane under high carrier gas pressures. Strong size dependences are found for the reactivity of these cationic Pb n + clusters with CH3I. For the Pb n + with n ≤ 4, iodinated clusters Pb n I+ were found to be the dominant products, in strong contrast to n > 4 where no such products were seen. Quantum chemical studies show that with an increasing number of Pb atoms, the Pb–Pb interatomic interactions become stronger compared with the Pb–I bonding in Pb n I+ clusters. Furthermore, the reactions of Pb1–4 + with CH3I have fairly small transition state energy barriers, in contrast to those for Pb n>4 + clusters which have magnitudes that will prevent reactions under the ambient conditions.

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Section: Resultssupporting

confidence: 89%

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane

Yang

Huang

et al. 2020

J. Phys. Chem. A

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“…They have gained broad applications in engineering and industry. For GO of clusters, the most useful ones include GA [129–139], artificial bee colony (ABC) [106, 119, 140], differential evolution (DE) [141–144], Kick algorithm [145–148], particle swarming [149–153], and so on.…”

Section: Methodsmentioning

confidence: 99%

Global optimization of chemical cluster structures: Methods, applications, and challenges

Zhang

Glezakou

2020

Int J of Quantum Chemistry

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Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state‐of‐the‐art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

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“…However, ab initio methods are very computationally demanding as the number of atoms increases. Alternatively, genetic algorithms [38][39][40] and Basin-Hopping [41][42][43] methods have been widely used for global optimization of atomic and molecular clusters. Sun et al [Ref.…”

Section: Introductionmentioning

confidence: 99%

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

et al. 2020

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Alloy clusters of Na x Li y (4 ≤ x + y ≤ 10) are studied by exploring the potential energy surface in the ab initio MP2 level with the support of a quantum genetic algorithm (QGA). In some cases, the structures have been also refined with DFT and coupledcluster methods. The general trends of sodium-lithium structures are in line with previous studies. The ionization potentials and polarizabilities to all structures were calculated with MP2 method and the average error between these two properties compared with experimental data was 6% and 13%, respectively. The topological analysis based on quantum theory of atoms in molecules (QTAIM) showed that by increasing the cluster size of the diatomic system there was a decrease of atomic interaction energies. The degree of degeneracy from D3BIA aromaticity index and the analysis of the atomic charges showed the influence (by charge transfer) of the chemical element in lower quantity in the cluster with respect to the other atoms. Our achievements of comparing our theoretical results with available experimental data have demonstrated that our approach can also predict satisfactorily quantum atomic and alloy clusters properties, at least, for low nuclearities.

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Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

Abstract: Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.

Cited by 20 publications

References 72 publications

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane

Global optimization of chemical cluster structures: Methods, applications, and challenges

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

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Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

Abstract: Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.

Cited by 20 publications

References 72 publications

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pbn+ with Iodomethane

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pbn+ with Iodomethane

Global optimization of chemical cluster structures: Methods, applications, and challenges

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

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Product

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Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane

Iodization Threshold in Size-Dependent Reactions of Lead Clusters Pb_n⁺ with Iodomethane