Systematic cluster growth: a structure search method for transition metal clusters

Rodríguez‐Kessler, Peter L.; Rodríguez-Domínguez, Adán R.; Muñoz-Castro, Álvaro

doi:10.1039/d0cp06179d

Cited by 19 publications

(9 citation statements)

References 68 publications

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“…The putative chiral global minimum is depicted in Figure 1a with symmetry C1. These are bilayered structures composed of a shared pentagonal bipyramid interspersed with a distorted hexagonal ring with a Cu atom capping one of its faces and two Cu atoms capping the other face of the hexagonal ring, in good agreement with similar structures [28,91,92]. The pentagonal bipyramid interspersed with the hexagonal ring is built with 12 Cu atoms.…”

Section: Resultssupporting

confidence: 62%

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Castillo-Quevedo¹,

Buelna-García²,

Paredes-Sotelo³

et al. 2022

Which Factors Contribute to Innovative Performance? A Case Study Applied to the Food and Beverage Industry

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performed calculations and analysis, drafted the manuscript, and performed the data analyses, AdNDP; S.P.: performed calculations and analysis, drafted the manuscript, performed the data analyses, investigation, and revised and wrote the manuscript; J.L.C.: conception of the study, software development, design and validation, performed calculations and analysis, drafted the manuscript, performed the data analyses, investigation, resources, and revised and wrote the manuscript. All authors have read and agreed to the published version of the manuscript.

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Section: Resultssupporting

confidence: 62%

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Castillo-Quevedo¹,

Buelna-García²,

Paredes-Sotelo³

et al. 2022

Which Factors Contribute to Innovative Performance? A Case Study Applied to the Food and Beverage Industry

View full text Add to dashboard Cite

show abstract

“…The putative chiral global minimum is depicted in Figure 1 a with symmetry C 1 . These are bilayered structures composed of a shared pentagonal bipyramid interspersed with a distorted hexagonal ring with a Cu atom capping one of its faces and two Cu atoms capping the other face of the hexagonal ring, in good agreement with similar structures [ 28 , 91 , 92 ]. The pentagonal bipyramid interspersed with the hexagonal ring is built with 12 Cu atoms.…”

Section: Resultsmentioning

confidence: 59%

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

et al. 2021

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In this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature.

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“…First, the equilibrium structures for the B n Ti (with

n = 3 - 12

) clusters are obtained by extensive structure searches by using the “successive cluster growth” algorithm. [ 32 ] Harmonic vibrational frequencies were computed to verify that the optimized structures have no imaginary frequencies.…”

Section: Computational Detailsmentioning

confidence: 99%

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release

Rodríguez‐Kessler

Rodríguez-Domínguez

MacLeod‐Carey

et al. 2021

Advcd Theory and Sims

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The hydrogen storage properties of Ti-doped B n (n = 3 − 12) clusters are investigated by using the "diatomic deposition method" with further evaluation by density functional theory computations. The results show that TiB n (n = 7 − 9) clusters possess the ability to storage up to four H 2 molecules, reaching a mass fraction of 6.12%. Further, the hydrogen release temperature is analyzed by molecular dynamics simulations with a variable temperature. It turns out that the TiB 7 and TiB 9 clusters release the H 2 molecules at T ≲ 700 K, while TiB 8 requires higher temperature due to stronger interactions with the H 2 molecules, confirmed by the electronic density of states. The size-dependent properties and odd-even nuclearity on the clusters can be useful for applications with controlled temperature. These results serve for further design of novel materials with reversible and controlled hydrogen storage properties based on TiB 7 /TiB 9 motifs. Additionally, new lower-energy isomers for TiB 4 and TiB 9 clusters were found within the accuracy of the all-electron triple-Slater [slater type orbital (STO)-Triple-zeta basis set(TZP)] basis set.

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Systematic cluster growth: a structure search method for transition metal clusters

Abstract: The systematic cluster growth (SCG) is a biased structure search strategy based in a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG,...

Cited by 19 publications

References 68 publications

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release

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Systematic cluster growth: a structure search method for transition metal clusters

Abstract: The systematic cluster growth (SCG) is a biased structure search strategy based in a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG,...

Cited by 19 publications

References 68 publications

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

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Product

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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release