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Steric Interference in Bilayer Graphene with Point Dislocations

Escuela Técnica Superior de Ingeniería, University of Seville, 41092 Seville, Spain
Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA 91125, USA
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(7), 1012;
Received: 21 June 2019 / Revised: 2 July 2019 / Accepted: 5 July 2019 / Published: 14 July 2019
PDF [81446 KB, uploaded 14 July 2019]


We present evidence of strong steric interference in bilayer graphene containing offset point dislocations. Calculations are carried out with Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using the Long-Range Carbon Bond-Order Potential (LCBOP) potential of Los et al.. We start by validating the potential in the harmonic response by comparing the predicted phonon dispersion curves to experimental data and other potentials. The requisite force constants are derived by linearization of the potential and are presented in full form. We then continue to validate the potential in applications involving the formation of dislocation dipoles and quadrupoles in monolayer configurations. Finally, we evaluate a number of dislocation quadrupole configurations in monolayer and bilayer graphene and document strong steric interactions due to out-of-plane displacements when the dislocations on the individual layers are sufficiently offset with respect to each other. View Full-Text
Keywords: graphene; force constants model; distributed dislocations graphene; force constants model; distributed dislocations

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Arca, F.; Mendez, J.P.; Ortiz, M.; Ariza, P. Steric Interference in Bilayer Graphene with Point Dislocations. Nanomaterials 2019, 9, 1012.

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