Quantum Mechanics on Surfaces

Jensen, Bjørn

doi:10.5772/33644

Cited by 4 publications

(3 citation statements)

References 19 publications

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“…In some cases, a low enantiomerization energy is undesirable 103 . Two reaction mechanisms compete for the interconversion from P to M structures, and the shape of the energy barriers (or IRC) is similar to the inverted double-well potential 104 Figure 5a shows the reaction mechanism for the interconversion between P and M structures for route A, which proceeds via a two-step mechanism consisting of two symmetric steps with only one intermediate. Figure 5a shows the reaction mechanism for the interconversion between P and M structures for route B, which proceeds via a two-step mechanism consisting of two symmetric steps with only one intermediate.…”

Section: B Energeticsmentioning

confidence: 99%

Relative abundances and enantiomerization energy of the chiral Cu$_{13}$ cluster at finite temperature

Castillo-Quevedo,

Buelna-Garcia,

Paredes-Sotelo

et al. 2021

Preprint

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This study reports the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers for temperatures ranging from 20 to 1200 K. Moreover, we compute the enantiomerization energy for the interconversion from M to P structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing statistical thermodynamics and nanothermodynamics, we compute the Boltzmann Probability 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 and statistical thermodynamics. Moreover, we discuss the energetic ordering of structures computed at the DFT level and compared to high level DLPNO-CCSD(T1) reference energies, and we present chemical bonding analysis using the AdNDP method in the chiral putative global minimum. Based on the computed relative abundances, our results show that the chiral putative global minimum strongly dominates for temperatures ranging from 20 to 1100 K.

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Section: B Energeticsmentioning

confidence: 99%

Relative abundances and enantiomerization energy of the chiral Cu$_{13}$ cluster at finite temperature

Castillo-Quevedo,

Buelna-Garcia,

Paredes-Sotelo

et al. 2021

Preprint

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show abstract

“…In certain cases, a low enantiomerization energy is undesirable [103]. Two reaction mechanisms compete for the interconversion from P to M structures, and the shape of the energy barriers (or IRC) is similar to the inverted double-well potential [104] (see the two videos in Supplementary materials for the intrinsic reaction paths, called route A and route B). Figure 3a shows the reaction mechanism for the interconversion between P and M structures for route A, which proceeds via a two-step mechanism consisting of two symmetric steps with only one intermediate.…”

Section: Enantiomerization Energy Of a Pair Of Enantiomers Of The Cu1...mentioning

confidence: 99%

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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“…In certain cases, a low enantiomerization energy is undesirable [ 103 ]. Two reaction mechanisms compete for the interconversion from P to M structures, and the shape of the energy barriers (or IRC) is similar to the inverted double-well potential [ 104 ] (see the two videos in Supplementary materials for the intrinsic reaction paths, called route A and route B). Figure 3 a shows the reaction mechanism for the interconversion between P and M structures for route A, which proceeds via a two-step mechanism consisting of two symmetric steps with only one intermediate.…”

Section: Enantiomerization Energy Of a Pair Of Enantiomers Of The Cu 13 Cluster At Finite Temperaturementioning

confidence: 99%

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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Quantum Mechanics on Surfaces

Cited by 4 publications

References 19 publications

Relative abundances and enantiomerization energy of the chiral Cu$_{13}$ cluster at finite temperature

Relative abundances and enantiomerization energy of the chiral Cu$_{13}$ cluster at finite temperature

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

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