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By first principle DFT (B3LYP) approximation-the geometrical stability of H-graphene cluster in the basis 3-21G

Author Affiliations

  • 1Department of Civil Engineering, Kathford Int'l College of Engineering and Management, Lalitpur, Nepal
  • 2Institute of Engineering, Pulchwok, Lalitpur, Nepal

Res. J. Physical Sci., Volume 7, Issue (2), Pages 1-7, May,4 (2019)

Abstract

First-principle DFT(B3LYP) levels of calculations is studied for the geometric stability and electronic properties of H-graphene clusters(CN) (where N = 6, 10, 13, 16, 22, 24, 27, 30, 35, 37, 40, 42, 45, 47, 48, 50, 52, 54, 70 and 96) and perform the DOS spectrum on selective graphene clusters C16H10, C24H12, C30H14, C48H18, C70H22 and C96H24 using Mulliken population analysis by the program Gaussian 03W. It is found that the ground state energy is depended on the nature of shape and sizes, and carbon atoms' number contained on H-graphene. The binding energy per unit number of carbon atoms increase until less than 30 and saturated at 30 or more carbon atoms numbers. For pure H-graphene C32, its value is about 8.03 eV/atom, which is acceptable with previous reported data 7.91 eV/atom under the study of DFT (B3LYP) on the basis set 3-21G. The HOMO-LUMO gap in NBO is also observed for selective H-graphene clustors C16H10, C24H12, C30H14, C48H18, C70H22 and C96H24.

References

  1. Kasper M., Siegmann K. and Sattler K. (1997)., Evaluation of an in situ sampling probe for its accuracy in determining particle size distributions from flames., Journal of aerosol science, 28(8), 1569-1578.
  2. Kasper M., Sattler K., Siegmann K., Matter U. and Siegmann H.C. (1999)., The influence of fuel additives on the formation of carbon during combustion., Journal of Aerosol Science, 30(2), 217-225.
  3. Slanina Z. (2000)., Andreas Hirsch, Ed.: Fullerenes and Related Structures Springer-Verlag, Berlin - Heidelberg, 1999., Fullerene Science and Technology, 8(1-2), 125-126.
  4. Novoselov K.S., Geim A.K., Morozov S.V., Jiang D., Zhang Y., Dubonos S.V. and Firsov A.A. (2004)., Electric field effect in atomically thin carbon films., Science, 306(5696), 666-669.
  5. Zhang Y., Tan Y.W., Stormer H.L. and Kim P. (2005)., Experimental observation of the quantum Hall effect and Berry, Nature, 438(7065), 201-204.
  6. Geim A. and Novoselov K. (2007)., The rise of grapheme, Nature Materials, 6(3), 183-191.
  7. Leenaerts O., Partoens B. and Peeters F.M. (2008)., Paramagnetic adsorbates on graphene: A charge transfer analysis., Applied Physics Letters, 92(24), 243125.
  8. Ferrari A.C., Meyer J.C., Scardaci V., Casiraghi C., Lazzeri M., Mauri F., Piscanec S., Jiang D., Novoselov K.S., Roth S. and Geim A.K. (2006)., Raman spectrum of graphene and graphene layers., Physical review letters, 97(18), 187401.
  9. Choe D.H., Bang J. and Chang K.J. (2010)., Electronic structure and transport properties of hydrogenated graphene and graphene nanoribbons., New Journal of Physics, 12(12), 125005.
  10. Seneor P., Dlubak B., Martin M.B., Anane A., Jaffres H. and Fert A. (2012)., Spintronics with graphene., MRS bulletin, 37(12), 1245-1254.
  11. Sarma S.D., Adam S., Hwang E.H. and Rossi E. (2011)., Electronic transport in two-dimensional graphene., Reviews of modern physics, 83(2), 407.
  12. Blinder S.M. (1965)., Basic concepts of self-consistent-field theory., American Journal of Physics, 33(6), 431-443.
  13. Geerlings P., Van Alsenoy C. and Van Doren V. (2001)., Density functional theory and its application to materials., Melville, NY: American Institute of Physics.
  14. Prasad R. (2010)., Quantum chemistry., Tunbridge Wells: New age Science.
  15. Frisch Æ., Frisch M. and Trucks G. (2005)., Gaussian, Wallingford: Gaussian.
  16. Becke A.D. (1993)., Density‐functional thermochemistry. III. The role of exact exchange., The Journal of chemical physics, 98(7), 5648-5652.
  17. Lee C., Yang W. and Parr R.G. (1988)., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density., Physical review B, 37(2), 785-789.
  18. Hohenberg P. and Kohn W. (1964)., Inhomogeneous electron gas., Physical review, 136(3B), B864-B871.
  19. Kohn W. and Sham L. (1965)., Self-Consistent Equations Including Exchange and Correlation Effects., Physical Review, 140(4), A1133-A1138.
  20. Bhattacharya A., Bhattacharya S., Majumder C. and Das G.P. (2010)., Transition-metal decoration enhanced room-temperature hydrogen storage in a defect-modulated graphene sheet., The Journal of Physical Chemistry C, 114(22), 10297-10301.
  21. ORGEL L. (1963)., Ligand-field theory., Endeavour, 22(85), 42-47.
  22. Bredas J.L. (2014)., Mind the gap!., Materials Horizons, 1(1), 17-19.
  23. Choi C. and Kertesz M. (1997)., Conformational Information from Vibrational Spectra of Styrene,trans-Stilbene, and cis-Stilbene., The Journal of Physical Chemistry A, 101(20), 3823-3831.
  24. Karki D.B. and Adhikari N.P. (2014)., First-principles study of the stability of graphene and adsorption of halogen atoms (F, Cl and Br) on hydrogen passivated graphene., International Journal of Modern Physics B, 28(21), 1450141.
  25. Lonfat M., Marsen B. and Sattler K. (1999)., The energy gap of carbon clusters studied by scanning tunneling spectroscopy., Chemical physics letters, 313(3-4), 539-543.
  26. O, Cclib: a library for package‐independent computational chemistry algorithms., Journal of computational chemistry, 29(5), 839-845.