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First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate

Yu Dong-Qi Zhang Zhao-Hui

First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate

Yu Dong-Qi, Zhang Zhao-Hui
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  • Received Date:  25 May 2010
  • Accepted Date:  13 June 2010
  • Published Online:  15 March 2011

First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate

  • 1. State Key Laboratory for Artificial Microstructures and Mesoscopic Physics, School of Physics, Peking University, Beijing 100871, China

Abstract: Based on the density functional theory, first principles calculations have been performed to study interaction of armchair-edge graphene nanoribbons and their graphite substrates. As a result, it has been found that the interaction gives rise to deformation of the graphene nanoribbons and the graphite substrates, and the deformed graphene nanoribbons have the energy band structures with band gaps smaller than those of the isolatedones.

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