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Thermal activated rotation of graphene flake on graphene
Shahid Rajaee Teacher Training Univ, Iran.
Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
Univ Antwerp, Belgium.
Univ Manchester, England.
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2017 (English)In: 2D MATERIALS, ISSN 2053-1583, Vol. 4, no 2, article id 025015Article in journal (Refereed) Published
Abstract [en]

The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2017. Vol. 4, no 2, article id 025015
Keyword [en]
graphene; annealing; ab initio calculations; molecular dynamics simulations
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-145260DOI: 10.1088/2053-1583/aa58a4ISI: 000424399600005OAI: oai:DiVA.org:liu-145260DiVA, id: diva2:1184545
Note

Funding Agencies|Flemish Science Foundation (FWO-Vl); Methusalem foundation

Available from: 2018-02-21 Created: 2018-02-21 Last updated: 2018-02-21

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Singh, Sandeep Kumar
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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
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  • Other style
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  • nn-NB
  • sv-SE
  • Other locale
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Output format
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