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.

本数据集包含针对二维硼氢化物与条纹状硼烯上氢化学吸附过程的密度泛函理论（Density Functional Theory，DFT）、推挤弹性带（Nudged Elastic Band，NEB）计算以及玻恩-奥本海默分子动力学（Born-Oppenheimer Molecular Dynamics，BOMD）模拟的示例模拟输入文件。上述模拟计算均采用VASP（5.3.5）软件完成。各目录均附带README.txt文件，对对应体系进行简要说明。