Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Polynskaya, Yulia G. (Kintech Lab Ltd)
Lebedeva, Irina V. (Institut Català de Nanociència i Nanotecnologia)
Knizhnik, Andrey A. (Kurchatov Institute)
Popov, Andrey M. (Institute for Spectroscopy of Russian Academy of Sciences)

Date:	2022
Abstract:	We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations of reactions at graphene edges by the example of the first stage of reconstruction of zigzag graphene edges, formation of a pentagon-heptagon pair. It is shown that to converge properly the results, the nanoribbon should consist of at least 6 zigzag rows and periodic images of the pair along the nanoribbon axis should be separated by at least 6 hexagons. The converged reaction energy and activation barrier for formation of an isolated pentagon-heptagon pair are found to be -0. 15 eV and 1. 61 eV, respectively. It is also revealed that such defects reduce the graphene edge magnetization only locally but ordering of spins at opposite nanoribbon edges switches from the antiparallel (antiferromagnetic) to parallel one (ferromagnetic) upon increasing the defect density.
Grants:	European Commission 824143
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Graphene ; Edge reconstruction ; Transition state ; Structural defect ; Density functional theory
Published in:	Computational and theoretical chemistry, Vol. 1214 (August 2022) , art. 113755, ISSN 2210-271X

DOI: 10.1016/j.comptc.2022.113755

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles