中文摘要：

采用密度泛函理论研究了氢掺杂单层石墨（graphene）体系，并采用密度泛函微扰理论方法计算了体系局域振动模（LVMs）．结果显示，高频位置的LVMs数目与缺陷中氢原子数相等，而不同掺杂类型的LVMs频谱位置各不相同．研究结果及分析表明，LVMs测量是评估质子辐射下石墨样品的替位氢掺杂类型及其含量的有效方法，该方法可推广应用于研究其他掺杂体系．

英文摘要：

The hydrogen substituted graphenes are investigated by using the density-functional theory. And the localized vibrational modes（LVMs） are calculated within the framework of density-functional perturbation theory. It is found that the number of LVMs at high-frequency part of the spectrum is equal to the number of hydrogen atoms in one vacancy, and LVMs from samples with different substituents have different frequencies. The results and analyses indicate that the measuring of LVMs is an efficient method to determine the classification of substituents as well as their corresponding concentrations in proton-irradiated graphene/graphite samples. This method can also be applied to other doped systems.