论文标题
来自密度功能理论和扩散蒙特卡洛计算的原子氢对石墨烯的结合
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
论文作者
论文摘要
在这种工作密度的功能理论（DFT）和扩散的蒙特卡洛（DMC）方法用于计算石墨烯表面上的H原子化学吸附剂的结合能。结合能的perdew-burke-ernzerhof（PBE）值在大小上比扩散的蒙特卡洛结果大约20％。通过使用Heyd-Scuseria-Ernzerhof（HSE）功能来包含精确交换，这使结合能的DFT值与DMC结果一致。还发现，使用PBE和DMC方法确定的电荷分布存在显着差异。
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is about 20% larger in magnitude than the diffusion Monte Carlo result. The inclusion of exact exchange through the use of the Heyd-Scuseria-Ernzerhof (HSE) functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.
