Vasudevan, S and Rayment, T and Williams, BG and Holt, R (1984) The Electronic Structure of Graphite from Compton Profile Measurements. In: Proceedings of the Royal society of London, 391 (1800). pp. 109-124.
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Compton profile data are used to investigate the ground state wavefunction of graphite. The results of two new $\gamma$-ray measurements are reported and compared with the results of earlier $\gamma$-ray and electron scattering measurements. A tight-binding calculation has been carried out and the results of earlier calculations based on a molecular model and a pseudo-potential wavefunction are considered. The analysis, in terms of the reciprocal form factor, shows that none of the calculations gives an adequate description of the data in the basal plane although the pseudo-potential calculation describes the anisotropy in the plane reasonably well. In the basal plane the zero-crossing theorem appears to be violated and this problem must be resolved before more accurate models can be derived. In the c-axis direction the molecular model and the tight binding calculation give better agreement with the experimental data than does the pseudopotential calculation.
|Item Type:||Journal Article|
|Additional Information:||Copyright for this article belongs to Royal Society London.|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||06 Feb 2010 06:23|
|Last Modified:||19 Sep 2010 05:49|
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