Description
This dataset contains sample simulation input files for running Density Functional Theory (DFT), Nudged Elastic Band (NEB) calculations and Born-Oppenheimer Molecular Dynamicss (BOMD) simulations on chemisorption of hydrogen in 2D boron-hydride and striped borophene. The VASP (5.3.5) software is used for these simulations. The directories contain README.txt files with a short explanation of the system.
| Date made available | 22 Mar 2022 |
|---|---|
| Publisher | TU Delft - 4TU.ResearchData |
Research output
- 1 Article
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Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study
Habibi, P., Saji, T. H. G., Vlugt, T. J. H., Moultos, O. A. & Dey, P., 2022, In: Applied Surface Science. 603, 10 p., 154323.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile23 Link opens in a new tab Citations (Scopus)97 Downloads (Pure)
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