Defect Interaction and Deformation in Graphene Zhang, Wei Wang, Minsung Cheng, Rong Lu, Wen-Cai Zhang, Hong-Xing Ho, Kai-Ming Wang, Cai-Zhuang
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy 2020-03-02T14:43:51.000 2020-06-29T23:24:15Z 2020-06-29T23:24:15Z 2021-01-08 2020-01-30
dc.description.abstract <p>Interactions between defects in graphene and the lattice distortion and electronic charge localization induced by the defect interactions are studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. The interaction between two 5–7 Stone–Wales defects gliding along the zig-zag (ZZ) direction of graphene, which has been observed by experiment, is studied at first to validate the TB calculations. Reconstructed divacancy defect pairs and di-adatom defect pairs separated along the glide ZZ and armchair (AC) directions in graphene, respectively, are then studied. We show that the characteristics (i.e., attractive or repulsive) and the strength of interactions between these defects are dependent on the type of defects and on the direction and distance of the defect separation on graphene. Although elastic interaction due to graphene lattice distortion induced by the defect has significant contribution to the total interaction energy, redistribution of electron charges caused by the defects also plays an important role in the defect–defect interaction.</p>
dc.identifier archive/
dc.identifier.articleid 1599
dc.identifier.contextkey 16684709
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/591
dc.language.iso en
dc.relation.ispartofseries IS-J 10153
dc.source.bitstream archive/|||Sat Jan 15 01:03:49 UTC 2022
dc.source.uri 10.1021/acs.jpcc.9b10622
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Engineering Physics
dc.subject.keywords tight-binding calculation
dc.subject.keywords defects in graphene
dc.subject.keywords first-principles calculations
dc.subject.keywords formation energy
dc.title Defect Interaction and Deformation in Graphene
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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