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

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Authors
  Jenkins, Stephen
Wu, Ian YH
Publication Date
2022-06-10
Type
Dataset
Metadata
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Citation
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.2c00740https://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/
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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)