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
1. [1]
  (1) Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Zhang, Y.; Dubonos, S. V.; Gri rieva, I. V.; Firsov, A. A. Science 2004, 306, 666.
2. [2]
  (2) Landau, L. D. Phys. Z. Sowjetunion 1937, 11, 26.
3. [3]
  (3) Peierls, R. E. Ann Inst. Henri Poincare 1935, 5, 177.
4. [4]
  (4) Geim, A. K.; Novoselov, K. S. Nat. Mat. 2007, 6, 183.
5. [5]
  (5) Tse,W. K.; Das, S. S. Phys. Rev. Lett. 2007, 99, 236802.
6. [6]
  (6) Liang,W.; Xiao, Y.; Ding, J.W. Acta Phys. Sin. 2008, 57, 3714. [梁维, 肖杨, 丁建文. 物理学报. 2008, 57, 3714.]
7. [7]
  (7) Tuinstra, F.; Koenig, J. L. J. Chem. Phys. 1970, 53, 1127.
8. [8]
  (8) Xiao, Y.; Yan, X. H.; Cao, J. X.; Ding, J.W. Acta Phys. Sin. 2003, 7, 1720. [肖杨,颜晓红, 曹觉先, 丁建文. 物理学报, 2003, 7, 1720.]
9. [9]
  (9) Sun, F. J.; Lou, D. H.; Li, L. J. Journal of Northeastern University(Natural Science) 2008, 29, 145. [孙凤久, 楼丹花, 李莉娟. 东北大学学报: 自然科学版, 2008, 29, 145.]
10. [10]
  (10) Peng, T. J. Study on crystal chemistry of phlo pite-vermiculite from weili, XinJiang. Ph. D. Dissertation, China University of Geosciences, Beijing, 1993. [彭同江. 新疆尉犁县且干布拉克蛭石矿金云母-蛭石间层矿物的晶体化学研究[D]. 北京: 中国地质大学, 1993.]
11. [11]
  (11) Segall, M. D.; Lindan, P. L. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matter 2002, 14, 2717.
12. [12]
  (12) Lin, M. H. Concise Guide of Quantum Chemistry; Chemical Industry Press: Beijing, 2005; p 274. [林梦海. 量子化学简明教程. 北京: 化学工业出版社, 2005: 274.]
13. [13]
  (13) Falkovsky, L.A. Phys. Lett. A 2008, 372, 5191.
14. [14]
  (14) Yang, X. G.;Wu, Q. L. Raman Spectroscopy Analysis and Application; National Defence Industry Press: Beijing, 2008; pp 11-12. [杨序纲, 吴琪琳. 拉曼光谱的分析与应用. 北京: 国防工业出版社, 2008, 11-12.]
15. [15]
  (15) Vosko, S. J.;Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
16. [16]
  (16) Zhang, X. M.;Wang, L. G.; Li, Y. J. At. Mol. Phys. 2008, 25, 755. [张秀梅, 王利光, 李勇. 原子与分子物理学报, 2008, 25, 755.]
17. [17]
  (17) Huang, K. Solid State Physics; Higher Education Press: Beijing, 1988; pp 92-103; adapted by Han, R. Q. [黄昆. 固体物理学. 韩汝琦, 改编. 北京: 高等教育出版社, 1988, 92-103.]
18. [18]
  (18) Balandin, A. A.; Ghosh, S.; Bao,W. Z.; Calizo, I.; Teweldebrhan, D.; Miao, F.; Lau, C. N. Nano Lett. 2008, 8, 903.
19. [19]
  (19) Yang, Y. H.; Sun, H. J.; Peng, T. J.; Huang, Q. Acta Phys. -Chim. Sin. 2011, 27, 740. [杨勇辉, 孙红娟, 彭同江, 黄桥. 物理化学学报, 2011, 27, 740.]
20. [20]
  (20) Ferrari, A. C.; Meyer, J. C.; Scardaci, V.; Casiraghi, C.; Lazzeri, M.; Mauri, F.; Piscanec, S.; Jiang, D; Novoselov, K. S.; Roth, S.; Geim, A. K. Phys. Rev. Lett. 2006, 97, 187401.
21. [21]
  (21) Malarda, L. M.; Pimenta, M. A.; Dresselhaus, G.; Dresselhaus, M. S. Phys. Rep. 2009, 473, 54.
22. [22]
  (22) Ferrari, A. C.; Robertson, J. Phys. Rev. B 2000, 61, 14098.
23. [23]
  (23) Stephanie, R.; Christian, T. Phil. Trans. R. Soc. Lond. A 2004, 362, 2273.
24. [24]
  (24) Wu, G. Z. Raman Spectroscopy: An intensity approach; Science Press: Beijing, 2007; pp 61-62. [吴国桢. 拉曼谱学: 峰强中的信息. 北京: 科学出版社, 2007: 61-62.]
25. [25]
  (25) Nemanich, R. J.; Lucovsky, G.; Solin, S. A. Mater. Sci. Eng. 1977, 31, 157.
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