Research Data supporting ''First-Principles Dynamics of Fluorine Adsorption on Clean and Monohydrogenated Si{001}''

Jenkins, S., & Wu, I. Y. (2022). Research Data supporting ''First-Principles Dynamics of Fluorine Adsorption on Clean and Monohydrogenated Si{001}'' [Dataset]. https://doi.org/10.17863/CAM.78699

Description

Molecular dynamics trajectories simulating F2 adsorption on Si{001} and Si{001}/H. Please see README file for details

Format

Files named seed.md (where "seed" indicates the initial site and orientation of the F2 molecule) can be read and animated using, for example, Jmol. Files named seed.spin.txt contain plain text data in space-delimited column format, suitable for plotting with any convenient graphing software.

Keywords

molecular dynamics, first-principles density functional theory, silicon surfaces, fluorine

Relationships

Publication Reference: https://doi.org/10.1021/acs.langmuir.2c00740 https://www.repository.cam.ac.uk/handle/1810/337204

Identifiers

This record's DOI: https://doi.org/10.17863/CAM.78699

Rights

Attribution 4.0 International (CC BY 4.0)

Licence URL: https://creativecommons.org/licenses/by/4.0/

Statistics

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Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)