Mixed Si-Ge clusters, solar-energy harvesting, and inverse-design methods

Springborg, Michael; Kohaut, Stephan; Dong, Yi; Huwig, Kai

doi:10.1016/j.comptc.2016.11.020

Cited by 13 publications

(15 citation statements)

References 14 publications

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“…GAs allow for the rapid identification of molecules with desired properties. Springborg et al used an inverse design method based on GA to optimize mixed Si–Ge clusters for solar energy harvesting . A performance function was defined which included several criteria corresponding to the suitability of molecules for solar cell applications.…”

Section: Machine Learningmentioning

confidence: 99%

“…A GA was used in which those members with the better score were kept for future generations. It was noted that many of the optimal Si–Ge clusters did not follow typical chemical intuition, which necessitates the use of inverse design . This work was expanded upon with the creation of the poor man’s materials optimization (PooMa) approach .…”

Section: Machine Learningmentioning

confidence: 99%

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Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

2019

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In silico catalyst design is a grand challenge of chemistry. Traditional computational approaches have been limited by the need to compute properties for an intractably large number of possible catalysts. Recently, inverse design methods have emerged, starting from a desired property and optimizing a corresponding chemical structure. Techniques used for exploring chemical space include gradient-based optimization, alchemical transformations, and machine learning. Though the application of these methods to catalysis is in its early stages, further development will allow for robust computational catalyst design. This review provides an overview of the evolution of inverse design approaches and their relevance to catalysis. The strengths and limitations of existing techniques are highlighted, and suggestions for future research are provided.

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Section: Machine Learningmentioning

confidence: 99%

Section: Machine Learningmentioning

confidence: 99%

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

2019

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“…10 Later, Xiao et al developed the extended-Huckel (EH) generalization of the Huckel TB-LCAP approach for the purpose of optimizing molecular sensitizers for dye-sensitizer solar cell applications. 11 Recently, various computational approaches based on the idea of inverse molecular design have been developed for ionic crystals design, 12 homogeneous catalysts design, 13 functionalized diamondoids design, 14 matter engineering, 15 atomic clusters design, 16 and optimizing reactivity of molecules. 17 For the sake of demonstrating the method, we will adapt the TB-LCAP inverse molecular design approach to search for catalytic sites on surfaces with minimal H atoms binding energy via the doping of earth-abundant metals (i.e., Fe and Zn), based on the (100) surface of a cubic atomic-cluster of copper, an assessible surface in experiments.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Later, Xiao et al developed the extended-Hückel (EH) generalization of the Hückel TB-LCAP approach for the purpose of optimizing molecular sensitizers for dye-sensitizer solar cell applications . Recently, various computational approaches based on the idea of inverse molecular design have been developed for ionic crystals design, homogeneous catalysts design, functionalized diamondoids design, matter engineering, atomic clusters design, and optimizing reactivity of molecules …”

Section: Introductionmentioning

confidence: 99%

Designing Catalytic Sites on Surfaces with Optimal H-Atom Binding via Atom Doping Using the Inverse Molecular Design Approach

2019

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It remains a general challenge to computationally design optimal catalytic structures based on earth-abundant metals for hydrogenation. Here, we demonstrate an effective computational approach based on inverse molecular design to deterministically design optimal catalytic sites on the Cu(100) surface through the doping of Fe and/or Zn, and a stable Zn-doped Cu(100) surface was found with minimal binding energy to H atoms. By the calculations at the level of density functional theory, the optimized catalyst sites are verified to be valid on the Cu(100) surface in an infinite periodic system. We analyze the electronic structure cause of the optimal binding sites using the analysis of the density of states. In addition, we use a Cu29Zn3 atomic cluster, where such an optimum catalytic site is valid on the Cu(100) surface, to understand the role of doped Zn atoms on lowering the H atom binding energy. We found that in the atomic cluster, the atomic orbitals of surface Zn-atoms show less participation in the binding of H atoms, compared to the atomic orbitals of surface Cu atoms. Our study provides valuable chemistry insights on designing catalytic structures using earth-abundant metals, and it may lead to the development of novel Cu-based earth-abundant alloys in bulk, nanoparticles, atomic clusters, or single-atom catalysts for important catalytic applications such as lignin degradation or CO2 conversion.

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“…It can be said that the effective passivation of silicon clusters (not only by hydrogen atoms) and diluting the silicon framework with the other atoms (e.g., germanium) to change their initial characteristics is an actual modern problem (see Refs. [ ]). In the presented study, we restrict ourselves to hydrogen doped silicon clusters Si 18 H 12 and Si 19 H 12 either pure or endohedral.…”

Section: Introductionmentioning

confidence: 99%

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Gordeychuk

Katin²,

Гришаков³

et al. 2018

Int J of Quantum Chemistry

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The genetic algorithm is combined with the density functional theory to predict how the cylindrical spatial confinement affects the structural characteristics and optical adsorption spectra of the low‐energy Si18H12 and Si19H12 isomers. Retrieved ground states (minimum energy states) of Si18H12 and Si19H12 isomers significantly differ from the earlier proposed “ultrastable” aromatic molecular systems and prismanes. According to our calculations, they are represented by the almost spherical endohedral buckyballs. In contrast to pure silicic clusters (Si18 or Si19), the most of Si atoms in the low‐energy Si18H12 and Si19H12 are four‐coordinated. Spatial confinement results in more oblong structures with the different optical spectra. Prismanes under confinement get some energy advantages over the spherical structures, but despite this they do not become the most energetically favorable ones. Thus, the current results warrant however further research on the spatial confinement of silicic prismanes, as our study suggests challenges in devising the method of their synthesis without additional chemical techniques.

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Mixed Si-Ge clusters, solar-energy harvesting, and inverse-design methods

Cited by 13 publications

References 14 publications

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

Designing Catalytic Sites on Surfaces with Optimal H-Atom Binding via Atom Doping Using the Inverse Molecular Design Approach

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

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Mixed Si-Ge clusters, solar-energy harvesting, and inverse-design methods

Cited by 13 publications

References 14 publications

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

Designing Catalytic Sites on Surfaces with Optimal H-Atom Binding via Atom Doping Using the Inverse Molecular Design Approach

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

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Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters