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Structural and electronic properties of strained graphene nanoribbons modified by molecules

Published online by Cambridge University Press:  31 January 2011

T. Urakawa  and
K. Shintani
T. Urakawa
Affiliation:
urakawa@nmst.mce.uec.ac.jp, University of Electro-Communications, Department of Mechanical Engineering and Intelligent Systems, Chofu, Tokyo, Japan
K. Shintani
Affiliation:
shintani@mce.uec.ac.jp, University of Electro-Communications, Department of Mechanical Engineering and Intelligent Systems, 1-5-1 Chofugaoka, Chofu, Tokyo, 182-8585, Japan, 81-42-443-5393, 81-42-484-3327
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Abstract

The structural and electronic properties of graphene nanoribbons (GNRs) modified by H, CO, and NH3 molecules at their edges under uniaxial strain is investigated by means of first principles calculations. It is found the bond length of the reconstructed edge of a H-terminated GNR modified by CO is larger than those of a bare GNR, a H-terminated GNR, and a H-terminated GNR modified by NH3. It is also found the band gaps of a H-terminated GNR and a H-terminated GNR modified by CO are twice the gap of a bare GNR, and the band gaps of a bare GNR and a H-terminated GNR increase with the increase of imposed strain.

Keywords

Cnanostructureelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1204: Symposium K – Nanotubes and Related Nanostructures-2009 , 2009 , 1204-K14-35
Copyright
Copyright © Materials Research Society 2010

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