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Nano-particles

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First principles calculation (using Castep) of graphene (single planar sheet of sp2-bonded carbon) and the adsorption thereon of atomic hydrogen. Chemisorption of H2 is also studied. The implications for carbon nano-tubes are discussed.

Modulated graphene sheet containing a Stone-Wales defect upon which H2 is dissociated. The sheet is modulated to produce armchairlike curvature, and the maximum curvature is equivalent to that of a (5,5) nanotube

Hallmark of perfect graphene
E Duplock, M Scheffler and P J D Lindan,
Phys Rev Lett 92 225502, (2004)

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