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Formation Energy of Vacancies in Graphite Crystals

Coulson, Charles Alfred ; Herraez, M. A. ; Leal, (mrs) Matilde ; Santos, E. ; Senent, S.

Proc. Roy. Soc. (London), Ser. A, 1963-08, Vol.274 (1359), p.461-479

London: The Royal Society

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  • Título:
    Formation Energy of Vacancies in Graphite Crystals
  • Autor: Coulson, Charles Alfred ; Herraez, M. A. ; Leal, (mrs) Matilde ; Santos, E. ; Senent, S.
  • Assuntos: Approximation ; Atoms ; Carbon ; Electrons ; Energy value ; Graphite ; Jahn Teller effect ; Lead ; METALS, CERAMICS, AND OTHER MATERIALS ; Molecular orbitals ; Molecules
  • É parte de: Proc. Roy. Soc. (London), Ser. A, 1963-08, Vol.274 (1359), p.461-479
  • Notas: istex:8189B8418E534AC29ECA1A188FD3962C32CF6470
    ark:/67375/V84-BKT8V72C-9
    This text was harvested from a scanned image of the original document using optical character recognition (OCR) software. As such, it may contain errors. Please contact the Royal Society if you find an error you would like to see corrected. Mathematical notations produced through Infty OCR.
    USDOE
  • Descrição: A theoretical discussion is given of some of the energy factors associated with single vacancies in an otherwise perfect graphite lattice, caused by neutron bombardment. First, the loss of r-electron energy is shown to be 2.76 + 0.05β where β is the molecular-orbital resonance integral for a carbon-carbon bond. Secondly, a careful account is provided of the symmetries of the various electronic states that are possible if it is supposed that the three electrons of the atoms adjacent to the vacancy are allowed to interact and form a pseudo-molecule. The energies of these states are calculated, taking account of configuration interaction. It is shown that the lowest state for a neutral vacancy would be a doubly-degenerate state of symmetry 2E'. This would lead to a Jahn -Teller equilibrium deformation. Such deformation would not be expected to be large, or to modify the numerical results to any great extent. Finally, the earlier numerical values are combined with the experimental heat of atomization of graphite, and lead to a value for the heat of formation of a vacancy equal to about 10.7 eV. This differs considerably from the observed value, which is of the order of 3.4 eV. It is concluded that the model of a vacancy used may possibly not be correct, and an alternative suggestion is put forward.
  • Editor: London: The Royal Society
  • Idioma: Inglês
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