Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
Datacite citation style:
Parsa Habibi; Vlugt, Thijs; Othonas A Moultos; Poulumi Dey (2022): Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19391960.v1Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
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.
- 2022-03-22 first online, published, posted
formatVASP input files
organizationsTU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Process & Energy, Engineering Thermodynamics;
TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Materials Science and Engineering.