石墨烯分子振动模式因子群分析与密度泛函计算-IngentaConnect.PDF

物理化学学报(Wuli Huaxue Xuebao) April Acta Phys. -Chim. Sin. 2012, 28 (4), 799-804 799 [Article] doi: 10.3866/PKU.WHXB201202012 石墨烯分子振动模式因子群分析与密度泛函计算 刘 波1 孙红娟2,* 彭同江2 1 2 ( 西南科技大学理学院, 四川绵阳621010; 西南科技大学矿物材料及应用研究所, 四川绵阳621010) 摘要: 运用因子群分析法对石墨烯的分子振动模式进行了理论分析, 得到石墨烯的分子振动模式, 计算出各 振动模式的光谱特性. 对所建立的石墨烯晶体的布拉维单胞模型采用基于密度泛函理论的第一性原理进行分 子振动频率与模式的计算, 所得的振动模式数目以及各振动频率的光谱特性同因子群分析方法所得结论一致. 结合上述计算结果, 通过系统比较石墨与石墨烯之间的红外光谱和拉曼光谱的差别, 从理论上解释了具有D6h 对称的石墨烯的A2u 、E1u 红外活性特征振动模式没有在红外光谱中出现的原因. 关键词: 石墨烯; 因子群; 振动模式; 第一性原理; 红外光谱; 拉曼光谱 中图分类号: O641 Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations LIU Bo1 SUN Hong-Juan2,* PENG Tong-Jiang2 1 ( College of Science, Southwest University of Science and Technology, Mianyang 621010, Sichuan Province, P. R. China; 2Institute of Mineral Materials and Application, Southwest University of Science and Technology, Mianyang 621010, Sichuan Province, P. R. China) Abstract: The molecular vibrational modes of graphene were analyzed theoretically by factor group analysis. The molecular vibrational modes of graphene and the spectral characteristics of each vibrational mode were calculated successfully. The molecular vibrational frequency and mode of graphene were also calculated by first-principles density functional theory based on establishment of the graphene Bravais crystal unit cell. The number of vibratio