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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)


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.


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