物理化学学报 >> 2012, Vol. 28 >> Issue (04): 799-804.doi: 10.3866/PKU.WHXB201202012

理论与计算化学 上一篇    下一篇

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. 1. 西南科技大学理学院, 四川绵阳 621010;
    2. 西南科技大学矿物材料及应用研究所, 四川绵阳 621010
  • 收稿日期:2011-11-07 修回日期:2012-01-05 发布日期:2012-03-21
  • 通讯作者: 孙红娟 E-mail:sunhongjuan@swust.edu.cn
  • 基金资助:

    西南科技大学博士基金(11ZX7135)资助项目

Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations

LIU Bo1, SUN Hong-Juan2, PENG Tong-Jiang2   

  1. 1. College of Science, Southwest University of Science and Technology, Mianyang 621010, Sichuan Province, P. R. China;
    2. Institute of Mineral Materials and Application, Southwest University of Science and Technology, Mianyang 621010, Sichuan Province, P. R. China
  • Received:2011-11-07 Revised:2012-01-05 Published:2012-03-21
  • Contact: SUN Hong-Juan E-mail:sunhongjuan@swust.edu.cn
  • Supported by:

    The project was supported by the Doctoral Fund of Southwest University of Science and Technology, China (11ZX7135).

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A2uE1u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

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 vibrational modes and corresponding vibrational frequency spectral properties calculated were consistent with the results obtained using factor group analysis. The above calculations and systematic comparison between the infrared and Raman spectra of graphene and graphite were used to determine why the infrared active vibrational modes A2u and E1u with D6h point group did not appear on the experimental infrared spectrum of graphene.

Key words: Graphene, Factor group, Vibrational mode, First-principles, Infrared spectrum, Raman spectrum

MSC2000: 

  • O641