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Steric Interference in Bilayer Graphene with Point Dislocations


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Opened Access Steric Interference in Bilayer Graphene with Point Dislocations

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Author: Arca Cebrián, Francisco
Mendez, Juan Pedro
Ortiz, Michael
Ariza Moreno, María del Pilar
Department: Universidad de Sevilla. Departamento de Mecánica de Medios Continuos y Teoría de Estructuras
Date: 2019-07
Published in: Nanomaterials, 9 (7). Article number 1012.
Document type: Article
Abstract: 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.
Cite: Arca Cebrián, F., Mendez, J.P., Ortiz, M. y Ariza Moreno, M.d.P. (2019). Steric Interference in Bilayer Graphene with Point Dislocations. Nanomaterials, 9 (7). Article number 1012.
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DOI: 10.3390/nano9071012

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