Energy partitioning in H2 formation on interstellar carbonaceous grains : Insights from ab initio molecular dynamics simulations

This dataset includes atomic coordinates in XYZ format for three initial hydrogen adsorption structures on graphene used in the simulations: physisorbed-physisorbed (PP), physisorbed-chemisorbed (PC), and chemisorbed-chemisorbed (CC). It also contains velocity, position, and energy files for simulations at 10K, 30K, and 50K, with 0.2 fs timestep over 2 ps. All calculations were performed using the CP2K software.本数据集包含了模拟研究中使用的石墨烯表面三种初始氢吸附结构的XYZ格式原子坐标，这三种结构分别为：物理吸附-物理吸附（physisorbed-physisorbed, PP）、物理吸附-化学吸附（physisorbed-chemisorbed, PC）以及化学吸附-化学吸附（chemisorbed-chemisorbed, CC）。此外，本数据集还包含了10K、30K与50K温度下的模拟速度、位置与能量文件，模拟采用0.2飞秒的时间步长，总模拟时长为2皮秒。所有计算均通过CP2K软件完成。