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Stone-Wales defects in graphene and other planar sp2 -bonded materials
 

Summary: Stone-Wales defects in graphene and other planar sp2
-bonded materials
Jie Ma,1,2,3 Dario Alfè,2,4,5 Angelos Michaelides,2,3,* and Enge Wang1
1Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190, China
2London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom
3Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
4Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
5
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
Received 20 June 2009; published 17 July 2009
Density functional theory and quantum Monte Carlo simulations reveal that the structure of the Stone-Wales
SW defect in graphene is more complex than hitherto appreciated. Rather than being a simple in-plane
transformation of two carbon atoms, out-of-plane wavelike defect structures that extend over several nanom-
eters are predicted. Equivalent wavelike SW reconstructions are predicted for hexagonal boron-nitride and
polycyclic aromatic hydrocarbons above a critical size, demonstrating the relevance of these predictions to
sp2
-bonded materials in general.
DOI: 10.1103/PhysRevB.80.033407 PACS number s : 61.46. w, 61.48.De, 81.05.Uw
I. INTRODUCTION
Stone-Wales SW defects1

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge
Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Chemistry; Geosciences; Physics