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Investigations of diamond-graphite hybrids and fullerenes with seven-membered rings

Sen, Rahul and Sumathy, R and Satishkumar, BC and Rao, CNR (1997) Investigations of diamond-graphite hybrids and fullerenes with seven-membered rings. In: Journal of Molecular Structure, 436-43 . pp. 11-18.

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The nature of diamond-graphite hybrids has been studied by molecular mechanics, by examining the structures of species such as $C_{84}H_x$ wherein the $sp^3$ to $sp^2$ carbon ratio is varied progressively. The dependence of the average coordination number on the atom fraction of hydrogen has been examined in the light of the random covalent network model. The HOMO-LUMO gap has been estimated in a graphite-like $C_{110}H_x$ and in a diamond-like $C_{120}H_x$ as a function of the $sp^3/sp^2$ carbon atom ratio. The gap increases exponentially with the fraction of $sp^3$ carbon. Shapes of fullerene-like structures with 7-membered rings, in addition to 6- and 5-membered rings, have been investigated along with structures of bent nanotubes having similar ring systems.

Item Type: Journal Article
Publication: Journal of Molecular Structure
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Keywords: Diamond-graphite hybrids;Fullerenes;Molecular mechanics
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 22 Jan 2007
Last Modified: 19 Sep 2010 04:34
URI: http://eprints.iisc.ac.in/id/eprint/9566

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