Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Gulans, Andris
dc.contributor.author Krasheninnikov, Arkady V.
dc.contributor.author Puska, Martti J.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-07-28T09:01:11Z
dc.date.available 2015-07-28T09:01:11Z
dc.date.issued 2011
dc.identifier.citation Gulans, Andris & Krasheninnikov, Arkady V. & Puska, Martti J. & Nieminen, Risto M. 2011. Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study. Physical Review B. Volume 84, Issue 2. 024114/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.84.024114. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17266
dc.description.abstract The role of self-interstitials in the response of layered carbon materials such as graphite, bilayer graphene and multiwalled carbon nanotubes to irradiation has long remained a puzzle. Using density-functional-theory methods with an exchange and correlation functional which takes into account the interlayer van der Waals interaction in these systems without any material-specific empirical parameters, we study the energetics and migration of single- and di-interstitials in graphite and bilayer graphene. We show that two classes of interstitials, “bound” and “free,” can coexist. The latter are mobile at room and lower temperatures, which explains the experimental data and reconciles them with the results of atomistic simulations. Our results shed light on the behavior of graphite and carbon nanotubes under irradiation and have implications for irradiation-mediated processing of bilayer graphene. en
dc.format.extent 024114/1-6
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 84, Issue 2
dc.rights © 2011 American Physical Society (APS). This is the accepted version of the following article: Gulans, Andris & Krasheninnikov, Arkady V. & Puska, Martti J. & Nieminen, Risto M. 2011. Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study. Physical Review B. Volume 84, Issue 2. 024114/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.84.024114, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.024114. en
dc.subject.other Physics en
dc.title Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword defects en
dc.subject.keyword carbon en
dc.subject.keyword graphite en
dc.subject.keyword van der Waals interactions en
dc.subject.keyword DFT en
dc.identifier.urn URN:NBN:fi:aalto-201507273895
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.84.024114
dc.type.version Final published version en


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