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

Name: Research Data supporting ''First-Principles Dynamics of Fluorine Adsorption on Clean and Monohydrogenated Si{001}''
Published: 2022-06-10T13:30:01Z
Keywords: molecular dynamics, first-principles density functional theory, silicon surfaces, fluorine

Jenkins, Stephen; Wu, Ian YH

doi:10.17863/CAM.78699

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

Repository URI

https://www.repository.cam.ac.uk/handle/1810/337986

Repository DOI

https://doi.org/10.17863/CAM.78699

Files

clean.zip (270.29 MB)

clean_spin.zip (402.75 KB)

passivated.zip (272.8 MB)

Read Me.pdf (50.62 KB)

passivated_spin.zip (319.5 KB)

Type

Dataset

Authors

Jenkins, Stephen

https://orcid.org/0000-0001-9362-9665

Wu, Ian YH

Description

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

Software / Usage instructions

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.