Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"



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 available22 Mar 2022
PublisherTU Delft - 4TU.ResearchData

Cite this