Citation: DENG Shu-Fen, HUANG Wei, ZHANG Ji-Fang, LIN Ling, HE Jia-Wei, BIAN Xun-Tao, CHEN Wen-Kai, SUN Jian-Jun. Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters[J]. Acta Physico-Chimica Sinica, ;2015, 31(10): 1872-1879. doi: 10.3866/PKU.WHXB201509072 shu

Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters

1.
1 Key Laboratory of Analysis and Detection for Food Safety, Fuzhou University, Fuzhou 350108, P. R. China;
2 College of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China

Received Date: 11 June 2015
Available Online: 7 September 2015
Fund Project: 国家自然科学基金(J1103303, 21475023, 21275030) (J1103303, 21475023, 21275030)国家科技支撑计划项目(2012BAD29B06)资助 (2012BAD29B06)

Dicyandiamide is a dimer of cyanamide that generally isomerizes into imino and amino forms. The behaviors of tautomeric dicyandiamide adsorbed on ld surface were studied by the density functional theory method combined with surface enhanced Raman spectroscopy (SERS). By using DFT method the energies, molecular orbital, vibration spectral information of imino and amino forms of dicyandiamide and the SERS spectra of tautomeric dicyandiamide adsorbed on Au clusters were given. The results show that both tautomeric dicyandiamides form stable complexes with Au₃ clusters, and the N(2) atom preferentially adsorbs on Au clusters. The experimental results are consistent with the calculated results, which show that the tautomeric dicyandiamides coexist on the Au substrate, are adsorbed vertically on the ld surface through the N(2) atom, and the SERS enhancement factors conform to electromagnetic-field enhancement mechanism.
- Tautomerism,
- Dicyandiamide,
- Surface enhanced Raman scatting,
- Density functional theory,
- Au cluster
1. [1]
  
  (1) Jürgens, B.; Irran, E.; Senker, S.; Kroll, P.; Müller, H.; Schnick, W. J. Am. Chem. Soc. 2003, 125, 10288. doi: 10.1021/ja0357689
2. [2]
  (2) Smith, I.; Schallenberg, M. Agri. Ecosyst. Environ. 2013, 164, 23. doi: 10.1016/j.agee.2012.09.002
3. [3]
  (3) Arbuznikov, A. V.; Sheludyakova, L. A.; Burgina, E. B. Chem. Phys. Lett. 1995, 240, 239. doi: 10.1016/0009-2614(95)00538-F
4. [4]
  (4) Sheludyakova, L. A.; Sobolev, E. V.; Arbuznikov, A. V.; Burgina, E. B.; Kozhevina, L. I. J. Chem. Soc. Faraday Trans. 1997, 93, 1357. doi: 10.1039/a605916c
5. [5]
  (5) Alía, J. M.; Edwards, H. G. M.; Navarro García, F. J. J. Mol. Struct. 2001, 597, 49. doi: 10.1016/S0022-2860(01)00579-8
6. [6]
  (6) Lotsch, B. V.; Senker, J.; Schnick, W. Inorg. Chem. 2004, 43, 895. doi: 10.1021/ic034984f
7. [7]
  (7) Bailey, P. J.; Pace, S. Coord. Chem. Rev. 2001, 214, 91. doi: 10.1016/S0010-8545(00)00389-1
8. [8]
  (8) Tskhovrebov, A. G.; Bokach, N. A.; Haukka, M.; Kukushkin, V. Y. Inorg. Chem. 2009, 48, 8678. doi: 10.1021/ic900263e
9. [9]
  (9) Ma, X. J.; Li, Y. F.; Ye, Z. F.; Yang, L. Q.; Zhou, L. C.; Wang, L. Y. J. Hazard. Mater. 2011, 185, 1348. doi: 10.1016/j.jhazmat. 2010.10.054
10. [10]
  (10) Chen, X. H.; Zhou, L. X.; Zhao, Y. G.; Pan, S. D.; Jin, M. C. Talanta. 2014, 119, 187. doi: 10.1016/j.talanta.2013.10.003
11. [11]
  (11) Inoue, K.; Sakamoto, T.; Min, J. Z.; Todoroki, K.; Toyo'oka, T. Food Chem. 2014, 156, 390. doi: 10.1016/j.foodchem. 2014.01.124
12. [12]
  (12) Lin, X.; Hasi, W. L. J.; Lou, X. T.; Han, S. Q. G. W.; Lin, D. Y.; Lu, Z. W. Anal. Methods 2015, 7, 3869. doi: 10.1039/C5AY00313J
13. [13]
  (13) MacMahon, S.; Begley, T. H.; Diachenko, G. W.; Stromgren, S. A. J. Chromatography A 2012, 1220, 101. doi: 10.1016/j.chroma. 2011.11.066
14. [14]
  (14) Boerio, F. J.; Hong, P. P. Materials Science and Engineering: A 1990, 126, 245. doi: 10.1016/0921-5093(90)90130-U
15. [15]
  (15) Fleischmann, M.; Hendra, P. J.; McQuilla, A. J. Chem. Phys. Lett. 1974, 26, 163. doi: 10.1016/0009-2614(74)85388-1
16. [16]
  (16) Albrecht, M. G.; Creighton, J. A. J. Am. Chem. Soc. 1977, 99, 5215. doi: 10.1021/ja00457a071
17. [17]
  (17) Jeanmaire, D. L.; Van Duyne, R. P. J. Electroanal. Chem. 1977, 84, 1. doi: 10.1016/S0022-0728(77)80224-6
18. [18]
  (18) Wu, D. Y.; Liu, X. M.; Duan, S.; Xu, X.; Ren, B.; Lin, S. H.; Tian, Z. Q. J. Phys. Chem. C 2008, 112 (11), 4195. doi: 10.1021/jp0760962
19. [19]
  (19) Wu, D. Y.; Zhao, L. B.; Liu, X. M.; Huang, R.; Huang, Y. F.; Ren, B.; Tian, Z. Q. Chem. Commun. 2011, 47, 2520. doi: 10.1039/c0cc05302c
20. [20]
  (20) Luo, W. L.; Su, Y. Q.; Tian, X. D.; Zhao, L. B.; Wu, D. Y.; Tian, Z. Q. Acta Phys. -Chim. Sin. 2012, 28, 2767. [罗文丽, 苏亚琼, 田向东, 赵刘斌, 吴德印, 田中群. 物理化学学报, 2012, 28, 2767.] doi: 10.3866/PKU.WHXB201209052
21. [21]
  (21) Pagliai, M.; Caporali, S.; Muniz-Miranda, M.; Pratesi, G.; Schettino, V. J. Phys. Chem. Lett. 2012, 3, 242. doi: 10.1021/jz201526v
22. [22]
  (22) Huang, W.; Jiang, J. Z.; Chen, L.; Zhang, B. Q.; Deng, S. F.; Chen, W. K.; Sun, J. J. Electrochim. Acta 2015, 164, 132. doi: 10.1016/j.electacta. 2015.02.220
23. [23]
  (23) Huang, Y. F.; Yin, N. N.; Wang, X.; Wu, D. Y.; Ren, B.; Tian, Z. Q. Chem. Eur. J. 2010, 16, 1449. doi: 10.1002/chem.v16:5
24. [24]
  (24) Lee, Y. R.; Eom, S. Y.; Kim, H. L.; Kwon, C. H. J. Mol. Struct. 2013, 1050, 128. doi: 10.1016/j.molstruc.2013.07.030
25. [25]
  (25) Klots, T. D. Spectrochim. Acta A 1998, 54, 1481. doi: 10.1016/S1386-1425(98)00054-7
26. [26]
  (26) Frens, G. Nature Phys. Sci. 1973, 241, 20. doi: 10.1038/physci241020a0
27. [27]
  (27) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Wallingford, CT, 2004
28. [28]
  (28) Batten, S. T.; Murray, K. S. Coordin. Chem. Rev. 2003, 246, 103. doi: 10.1016/S0010-8545(03)00119-X
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1.
沈阳化工大学材料科学与工程学院沈阳 110142