In the second part of the thesis, we performed first principles calculations based on density functional theory (DFT) about Hydrogen adsorptions on different sites on Graphite(0001) at different coverage.

• 本论文第二部分采用基于密度泛函理论(DFT)的第一性原理方法计算了氢在石墨(0001)表面不同位置、不同覆盖度的吸附对其功函数的影响，并与实验结果比较，得到与实验结果一致的结论。