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Interlayer interactions in graphites
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0002-9050-5445
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2013 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 3, 3046- p.Article in journal (Refereed) Published
Abstract [en]

Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Mobius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

Place, publisher, year, edition, pages
2013. Vol. 3, 3046- p.
Keyword [en]
Augmented-Wave Method, Pyrolytic-Graphite, Raman-Spectroscopy, Dirac Fermions, Graphene, Compressibility, Constants, Energy
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-134725DOI: 10.1038/srep03046ISI: 000326577700001Scopus ID: 2-s2.0-84889602400OAI: oai:DiVA.org:kth-134725DiVA: diva2:668330
Note

QC 20131129

Available from: 2013-11-29 Created: 2013-11-28 Last updated: 2017-12-06Bibliographically approved

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Persson, Clas

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