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Lattice distortion and electron charge redistribution induced by defects in graphene

TitleLattice distortion and electron charge redistribution induced by defects in graphene
Publication TypeJournal Article
Year of Publication2016
AuthorsZhang, W, Lu, WC, Zhang, HX, Ho, KM, Wang, CZ
JournalCarbon
Volume110
Pagination330-335
Date Published12
Type of ArticleArticle
ISBN Number0008-6223
Accession NumberWOS:000386402700037
Keywordschemistry, edges, Materials Science, single-layer graphene, strain, strength
Abstract

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. We also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene. (C) 2016 Elsevier Ltd. All rights reserved.

DOI10.1016/j.carbon.2016.09.031
Custom 1

Exploratory Theory

Custom 2

Surface Structures

Alternate JournalCarbon