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- Peymanirad, F.Shahid Rajaee Teacher Training Univ, Iran (author)
Thermal activated rotation of graphene flake on graphene
- Article/chapterEnglish2017
Publisher, publication year, extent ...
- 2017-02-02
- IOP PUBLISHING LTD,2017
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:liu-145260
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-145260URI
- https://doi.org/10.1088/2053-1583/aa58a4DOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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- Funding Agencies|Flemish Science Foundation (FWO-Vl); Methusalem foundation
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi Materialkemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
- graphene; annealing; ab initio calculations; molecular dynamics simulations
Added entries (persons, corporate bodies, meetings, titles ...)
- Singh, Sandeep KumarLinköpings universitet,Institutionen för teknik och naturvetenskap,Tekniska fakulteten(Swepub:liu)sansi80 (author)
- Ghorbanfekr-Kalashami, H.Univ Antwerp, Belgium (author)
- Novoselov, K. S.Univ Manchester, England (author)
- Peeters, F. M.Univ Antwerp, Belgium (author)
- Neek-Amal, M.Shahid Rajaee Teacher Training Univ, Iran; Univ Antwerp, Belgium (author)
- Shahid Rajaee Teacher Training Univ, IranInstitutionen för teknik och naturvetenskap (creator_code:org_t)
Related titles
- In:Current Opinion in Chemical Engineering: IOP PUBLISHING LTD4:22211-3398
- In:2D Materials: IOP PUBLISHING LTD4:22053-1583
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