Interlayer interactions in graphites
2013 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 3, 3046- p.Article in journal (Refereed) Published
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.
Augmented-Wave Method, Pyrolytic-Graphite, Raman-Spectroscopy, Dirac Fermions, Graphene, Compressibility, Constants, Energy
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-134725DOI: 10.1038/srep03046ISI: 000326577700001ScopusID: 2-s2.0-84889602400OAI: oai:DiVA.org:kth-134725DiVA: diva2:668330
QC 201311292013-11-292013-11-282013-11-29Bibliographically approved