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Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study

Bing Huang, Miao Liu, Ninghai Su, Jian Wu, Wenhui Duan, Bing-lin Gu, and Feng Liu
Phys. Rev. Lett. 102, 166404 – Published 22 April 2009

Abstract

We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the zigzag edge stress is noticeably reduced by spin polarization. Such quantum stress effects in turn manifest in mechanical edge twisting and warping instability, showing features not captured by empirical potentials or continuum theory. Edge adsorption of H and Stone-Wales reconstruction are shown to provide alternative mechanisms in relieving the edge compression and hence to stabilize the planar edge structure.

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  • Received 5 February 2009

DOI:https://doi.org/10.1103/PhysRevLett.102.166404

©2009 American Physical Society

Authors & Affiliations

Bing Huang1, Miao Liu2, Ninghai Su2, Jian Wu1, Wenhui Duan1, Bing-lin Gu1, and Feng Liu2,*

  • 1Department of Physics, Tsinghua University, Beijing 100084, China
  • 2Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA

  • *fliu@eng.utah.edu

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Issue

Vol. 102, Iss. 16 — 24 April 2009

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