Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: A first-principles analysis

Phys. Rev. B 81, 155416 – Published 6 April 2010
Somnath Bhowmick and Umesh V. Waghmare

Abstract

Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of sp2-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nanoribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nanoribbon. Such warping results in delocalization of electrons in the defect states.

DOI: http://dx.doi.org/10.1103/PhysRevB.81.155416

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  • Received 25 November 2009
  • Revised 1 March 2010
  • Published 6 April 2010

© 2010 The American Physical Society

Authors & Affiliations

Somnath Bhowmick*

  • Materials Research Center, Indian Institute of Science, Bangalore, India

Umesh V. Waghmare

  • Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India

  • *bsomnath@mrc.iisc.ernet.in
  • waghmare@jncasr.ac.in

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