氢掺杂单层石墨体系的晶格动力学研究  

Lattice dynamics of hydrogen-substituted graphene systems

作　　者：黄良锋[1] 李延龄[1] 倪美燕[1] 王贤龙[1] 张国仁[1] 曾雉[1] 

机构地区：[1]中国科学院固体物理研究所材料物理重点实验室,合肥230031

出　　处：《物理学报》2009年第F06期306-312,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10804110)资助的课题~~

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.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.

关 键 词：石墨 局域模式 晶格动力学 

分 类 号：O483[理学—固体物理]