Electronic Properties and Vibratational Analysis of Synthesized g-C3N4 nanoparticles using Density Functional Theory
DOI:
https://doi.org/10.24297/jac.v13i6.5710Keywords:
metal free g-C3N4, UV-Visible, DFT, HOMO-LUMO, Hyper polarizability, NBO, MEP mapping.Abstract
In the present work, Polymeric metal free Graphitic carbon nitride (g-C3N4) nano particle was synthesized by thermal pyrolysis method without any additives or surfactants. XRD and SEM micrographs clearly show the formation of hexagonal phase of the as prepared g-CN nanoparticles. Calculated FT-IR, FT-Raman and UV-Vis spectra of the g-CN have been analyzed. HOMO LUMO and density of states of the title compound were calculated by density functional theory. Hyper polarizability of the graphitic carbon nitride was calculated by Hartee Fock and density functional method at 6-31G (d,p) basis set. The Natural bonding orbital of graphitic carbon nitride were analysed.Â
Downloads
References
2. M. Silverstein, G.C. Basseler, C. Morill, Wiley, New York, 1981.
3. J. Tonannavar, J. Yenagi, V.B. Veena sangeeta Sortur, M.V. Jadhav, Kulkarni, Spectrochim. Acta A 77 (2010) 351–358.
4. L.X. Hong, G.X. Yang, Z.X. Zhou, Comp. Theor. Chem. 976 (2011) 191–196.
5. P. Sett, T. Misra, S. Chattopadhyay, A.K. De, P.K. Mallick, Vib. Spectrosc. 44 (2007) 331–342.
6. M. K. Cyranski, A. Jezierska, P. Klimentowska, J. J. Panek, G. L. Zukowska, A. Sporzynski, J. Chem. Phys. 2008, 128, 124512.
7. Gracia J, Kroll P: J Mater chem 2009, 19:3020.
8. D.M. Teter, R.J. Hemley, Sceince 271 (1996) 53.
9. S. Suresh, S. Gunasekaran, S. Srinivasan, Spectro chim. Acta 132A (2014) 130–141.
10. S. Sebastian et al. Spectro chimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136 (2015) 1107–1118.
11. Lee. Y, et al. J. Phys. Chem. C 111, 1042 -1048 (2007).
12. Ren Y M, Yan N, Feng J, et al. Mater ChemPhys, 2012,136: 538−544
13. Sun Y B, Chen C L, Tan X L, et al. Dalton T, 2012, 41: 13388−13394
14. Zhang K, Kemp K C, Chandra V. Mater Lett, 2012, 81: 127−130
15. Liu X J, Pan L K, Zhao Q F, et al. Chem Eng J, 2012, 183: 238−243
16. Deng S Z, Tjoa V, Fan H M, et al. J Am ChemSoc, 2012, 134: 4905–4917
17. An X Q, Yu J C, Wang Y, et al. J Mater Chem, 2012, 22: 8525−8531
18. Silverstein M., Spectrometric identification of Organic compound, 1982.
19. Shanmugam R, Spectra chemActa: Part A , 1984, 762.
20. Zhang, Z.; Leinenweber, K.; Bauer, J. Am. Chem. Soc. 2011, 123, 7788.
21. Hui Pan, Yong-Wei Zhang; Nanoscale Research Letters 2011, 6:97.
22. V. Balachandran, S. Rajeswari, S. Lalitha, J. Mol. Struct. 1007 (2012) 63–73.
23. Zhang N, Yang. M.Q, Liu. S. Chem. Rev. 2015, 115, 10307−10377.
24. Yang. J, Wang. D, Han, H.; Li, C. Acc. Chem. Res. 2013, 46, 1900−1909.
25. Tu. W, Zhou. Y. Adv. Funct. Mater. 2013, 23, 4996−5008.
26. Fan. W, Zhang. Q, Wang. Y. Phys. Chem. Chem. Phys. 2013, 15, 2632−2649.
27. J. Guan, S. Y. Zhang, S. H. Liu, et.al., Chem. Soc., 2015,137, 6152-6155.
28. A. Frish, A.B. Nielson, A.J. Holder, GASSVIEW view, Gaussian Inc., 2000.
Downloads
Published
How to Cite
Issue
Section
License
All articles published in Journal of Advances in Linguistics are licensed under a Creative Commons Attribution 4.0 International License.
