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DOI: 10.4121/b8b88018-26a2-41cf-b5cc-10627cb94c05

Klein, Mas; Pidko, Evgeny; Alexander Kolganov (2025): Data underlying the publication "Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/b8b88018-26a2-41cf-b5cc-10627cb94c05.v1

Categories

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Chemical Sciences

Keywords

Amorphous silicon dioxide Computational chemistry Molecular dynamics Semi-empirical DFT Surface chemistry

Licence

CC BY 4.0

Interoperability

• RO-Crate Metadata

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by Mas Klein , Evgeny Pidko , Alexander Kolganov

Raw data used to generate the structures of the low-OH coverage amorphous silica models. The data set includes the dry structures structures derived from the force-field “melt-and-quench” simulations, the saturated structures with the optimization trajectories calculated on the DFTB level and calculated phonon modes for the selected subset of surfaces. Also, this dataset includes the code used to saturate the surfaces.

History

• 2025-07-03 first online, published, posted

Publisher

4TU.ResearchData

Format

scripts/.py, molecular geometries/ .xyz, optimization trajectories/.out, phonon modes/.mol

Associated peer-reviewed publication

Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness

References

• https://pubs.rsc.org/en/Content/ArticleLanding/2025/CP/D5CP01570G

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Inorganic Systems Engineering group