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Title: Investigations of diamond-graphite hybrids and fullerenes with seven-membered rings
Authors: Sen, Rahul
Sumathy, R
Satishkumar, B C
Rao, C N R
Keywords: diamond-graphite hybrids
molecular mechanics
Amorphous Carbon
Issue Date: 15-Dec-1997
Publisher: Elsevier Science BV
Citation: Journal of Molecular Structure 436-437, 11-18 (1997)
Abstract: The nature of diamond-graphite hybrids has been studied by molecular mechanics, by examining the structures of species such as C84Hx 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 C110Hx and in a diamond-like C120Hx 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. (C) 1997 Elsevier Science B.V.
Description: Restricted Access
Other Identifiers: 0022-2860
Appears in Collections:Research Papers (Prof. C.N.R. Rao)

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