Research Data supporting ''First-Principles Dynamics of Fluorine Adsorption on Clean and Monohydrogenated Si{001}''
Repository URI
Repository DOI
Type
Dataset
Change log
Authors
Wu, Ian YH
Description
Molecular dynamics trajectories simulating F2 adsorption on Si{001} and Si{001}/H. Please see README file for details
Version
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.
Keywords
molecular dynamics, first-principles density functional theory, silicon surfaces, fluorine
