A torsional potential for graphene derived from fitting to DFT results

Georgios D. Chatzidakis, George Kalosakas, Zacharias G. Fthenakis and Nektarios N. Lathiotakis ()
Additional contact information
Georgios D. Chatzidakis: National Technical University of Athens
George Kalosakas: Materials Science Department, University of Patras
Zacharias G. Fthenakis: Institute of Electronic Structure and Laser, FORTH
Nektarios N. Lathiotakis: Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 1, 1-10

Abstract: Abstract We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation energy of graphene sheets folded around two different folding axes, along an armchair or along a zig-zag direction. Removing the energetic contribution of bending angles, using a previously introduced angle bending potential, we isolate the purely torsional deformation energy, which is then fitted to simple torsional force fields. The presented out-of-plane torsional potential can accurately fit the deformation energy for relatively large torsional angles up to 0.5 rad. To test our proposed potential, we apply it to the problem of the vertical displacement of a single carbon atom out of the graphene plane and compare the obtained deformation energy with corresponding DFT calculations. The dependence of the deformation energy on the vertical displacement of the pulled carbon atom is indistinguishable in these two cases, for displacements up to about 0.5 Å. The presented potential is applicable to other sp2 carbon structures.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2017-80444-5 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:91:y:2018:i:1:d:10.1140_epjb_e2017-80444-5

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2017-80444-5

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().