10.1007/s40097-015-0184-8

Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene

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  • Ambrish Kumar Srivastava1,
  • Sarvesh Kumar Pandey2,
  • Neeraj Misra*1,
  1. Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, 226007, IN
  2. Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, 208016, IN
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Published in Issue 22-01-2016

How to Cite

Srivastava, A. K., Pandey, S. K., & Misra, N. (2016). Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene. Journal of Nanostructure in Chemistry, 6(2 (June 2016). https://doi.org/10.1007/s40097-015-0184-8
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Abstract

Abstract Introduction of heteroatoms into C 60 fullerene leads to enhance its physical and chemical properties in one way or other. In this paper, we have studied C 60 fullerene in which one of C 6 hexagons is replaced by B 3 N 3 using density functional theory at B3LYP/6-31G(d) level. The resulting heterofullerene B 3 N 3 C 54 closely mimics the structure of C 60 in which the polar BN bonds are weaker than covalent CC bond. The stabilization energy of B 3 N 3 C 54 is found to be 5.35 eV. The vibrational infrared and Raman spectra of B 3 N 3 C 54 have been calculated and compared with that of C 60 . The substitution results in a number of additions peaks including the strongest peak corresponding to BN stretching due to charge transfer from B to N atoms. The NMR chemical shifts of B 3 N 3 C 54 have also been computed using GIAO approach. The electronic parameters and DOS spectrum of B 3 N 3 C 54 have been compared with C 60 and their degenerate molecular orbitals have been plotted. The HOMO–LUMO energy gap of B 3 N 3 C 54 is lowered by 0.1 eV as compared to C 60 .

Keywords

  • Heterofullerene,
  • BN substitution,
  • Vibrational spectra,
  • HOMO–LUMO gap,
  • Density functional theory
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