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.
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
3. [3]
  Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Online Monitoring and Mechanistic Analysis of 3,5-diamino-1,2,4-triazole (DAT) Synthesis via Raman Spectroscopy: A Recommendation for a Comprehensive Instrumental Analysis Experiment. University Chemistry, 2024, 39(6): 303-311. doi: 10.3866/PKU.DXHX202312006
4. [4]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
5. [5]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
6. [6]
  Jingyi Chen , Fu Liu , Tiejun Zhu , Kui Cheng . Practice of Integrating Ideological and Political Education into Raman Spectroscopy Analysis Experiment Course. University Chemistry, 2024, 39(2): 140-146. doi: 10.3866/PKU.DXHX202310111
7. [7]
  Wei Peng , Baoying Wen , Huamin Li , Yiru Wang , Jianfeng Li . Exploration and Practice on Raman Scattering Spectroscopy Experimental Teaching. University Chemistry, 2024, 39(8): 230-240. doi: 10.3866/PKU.DXHX202312062
8. [8]
  Zhaoyue Lü , Zhehao Chen , Yi Ni , Duanbin Luo , Xianfeng Hong . Multi-Level Teaching Design and Practice Exploration of Raman Spectroscopy Experiment. University Chemistry, 2024, 39(11): 304-312. doi: 10.12461/PKU.DXHX202402047
9. [9]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
10. [10]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
11. [11]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
12. [12]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
13. [13]
  Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
14. [14]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
15. [15]
  Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
16. [16]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
17. [17]
  Hao BAI , Weizhi JI , Jinyan CHEN , Hongji LI , Mingji LI . Preparation of Cu₂O/Cu-vertical graphene microelectrode and detection of uric acid/electroencephalogram. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1309-1319. doi: 10.11862/CJIC.20240001
18. [18]
  Yan LIU , Jiaxin GUO , Song YANG , Shixian XU , Yanyan YANG , Zhongliang YU , Xiaogang HAO . Exclusionary recovery of phosphate anions with low concentration from wastewater using a CoNi-layered double hydroxide/graphene electronically controlled separation film. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1775-1783. doi: 10.11862/CJIC.20240043
19. [19]
  Yingran Liang , Fei Wang , Jiabao Sun , Hongtao Zheng , Zhenli Zhu . Construction and Application of a New Experimental Device for Determination of Alkaline Metal Elements by Plasma Atomic Emission Spectrometry Based on Solution Cathode Glow Discharge: An Alternative Approach for Fundamental Teaching Experiments in Emission Spectroscopy. University Chemistry, 2024, 39(5): 380-387. doi: 10.3866/PKU.DXHX202312024
20. [20]
  Chun-Lin Sun , Yaole Jiang , Yu Chen , Rongjing Guo , Yongwen Shen , Xinping Hui , Baoxin Zhang , Xiaobo Pan . Construction, Performance Testing, and Practical Applications of a Home-Made Open Fluorescence Spectrometer. University Chemistry, 2024, 39(5): 287-295. doi: 10.3866/PKU.DXHX202311096

Get Citation

PDF

XML

Metrics

PDF Downloads(1401)
Abstract views(3784)
HTML views(133)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142