Citation: LIU Bo, SUN Hong-Juan, PENG Tong-Jiang. Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 799-804. doi: 10.3866/PKU.WHXB201202012 shu

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

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 Date: 7 November 2011
Available Online: 1 February 2012
Fund Project: 西南科技大学博士基金(11ZX7135)资助项目 (11ZX7135)

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 A_2u and E_1u with D_6h point group did not appear on the experimental infrared spectrum of graphene.
- Graphene,
- Factor group,
- Vibrational mode,
- First-principles,
- Infrared spectrum,
- Raman spectrum
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