Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

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Authors: Yulia G. Polynskaya; Irina V. Lebedeva; Andrey A. Knizhnik; Andrey M. Popov

Journal title: Computational and Theoretical Chemistry

Journal number: 2210271X

Journal publisher: Elsevier BV

Published year: 2022

DOI identifier: 10.1016/j.comptc.2022.113755

ISSN: 2210-271X