Formation of graphene nanostructures on diamond nanowire surfaces
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We carried out ¯rst-principle total-energy calculations on carbon nanowires withnanometer-scale diameters up to 4.3 nm consisting of sp3 carbon atoms. Due to thesubstantial surface reconstruction, the nanowires are energetically stable althoughtheir surfaces are not terminated by any atoms. The calculated total energy of thewire with 4.3 nm diameter is nearly equal to that of the single-walled nanotube with1 nm diameter. The surface reconstruction results in graphitization of the outermostshell of the wire which is expected to cause the structural transformation fromdiamond to the multi-shell nanotube or nanoscale graphene ribbons. The electronicstructures of the wires are semiconducting with a moderate indirect energy gap.
- Elsevier B.V.の論文
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