Sen, Rahul and Sumathy, R. and Satishkumar, B. C. and Rao, C. N. R. (1997) Investigations of diamond-graphite hybrids and fullerenes with seven-membered rings. Journal of MOLECULAR STRUCTURE, 436-437 . 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 C84Hx wherein the sp3 to sp2 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 C110Hx and in a diamond-like C120Hx as a function of the sp3/sp2 carbon atom ratio. The gap increases exponentially with the fraction of sp3 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.
|Subjects:||Material Science > Nanochemistry|
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Physics|
Faculty of Engineering, Science and Mathematics > School of Chemistry
|Deposited On:||03 Apr 2009 06:34|
|Last Modified:||03 Apr 2009 06:34|
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