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Thermal activated r...
Thermal activated rotation of graphene flake on graphene
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- Peymanirad, F. (författare)
- Shahid Rajaee Teacher Training Univ, Iran
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- Singh, Sandeep Kumar (författare)
- Linköpings universitet,Institutionen för teknik och naturvetenskap,Tekniska fakulteten
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- Ghorbanfekr-Kalashami, H. (författare)
- Univ Antwerp, Belgium
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- Novoselov, K. S. (författare)
- Univ Manchester, England
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- Peeters, F. M. (författare)
- Univ Antwerp, Belgium
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- Neek-Amal, M. (författare)
- Shahid Rajaee Teacher Training Univ, Iran; Univ Antwerp, Belgium
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(creator_code:org_t)
- 2017-02-02
- 2017
- Engelska.
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Ingår i: Current Opinion in Chemical Engineering. - : IOP PUBLISHING LTD. - 2211-3398. ; 4:2
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- graphene; annealing; ab initio calculations; molecular dynamics simulations
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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