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dc.contributor.authorKabir, Mohammad Mukul
dc.contributor.authorMukherjee, Swarnakamal
dc.contributor.authorSaha-Dasgupta, Tanusri
dc.date.accessioned2012-04-05T19:34:51Z
dc.date.available2012-04-05T19:34:51Z
dc.date.issued2011-11
dc.date.submitted2011-10
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/69964
dc.description.abstractStone-Wales (SW) transformation is a key mechanism responsible for the growth, transformation, and fusion in fullerenes, carbon nanotubes, and other carbon nanostructures. These topological defects also substantially alter the physical and chemical properties of the carbon nanostructures. However, this transformation is thermodynamically limited by very high activation energy (∼7 eV in fullerenes). Using first-principles density functional calculations, we show that the substitutional boron doping substantially reduces the SW activation barrier (from ∼7 to 2.54 eV). This reduction is the largest in magnitude among all the mechanisms of barrier reduction reported to date. Analysis of bonding charge density and phonon frequencies suggests that the bond weakening at and around the active SW site in B heterofullerenes is responsible for such a reduction. Therefore, the formation of the SW defect is promoted in such heterofullerenes and is expected to affect their proposed H2 storage properties. Such substitutional doping also can modify the SW activation barrier in carbon nanotubes and graphene nanostructures and can catalyze isomerization, fusion, and nanowelding processes.en_US
dc.description.sponsorshipCouncil of Scientific & Industrial Research (India)en_US
dc.language.isoen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.84.205404en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceAPSen_US
dc.titleSubstantial reduction of Stone-Wales activation barrier in fullereneen_US
dc.typeArticleen_US
dc.identifier.citationKabir, Mukul, Swarnakamal Mukherjee, and Tanusri Saha-Dasgupta. “Substantial Reduction of Stone-Wales Activation Barrier in Fullerene.” Physical Review B 84.20 (2011): [7 pages]. ©2011 American Physical Society.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.approverKabir, Mohammad Mukul
dc.contributor.mitauthorKabir, Mohammad Mukul
dc.relation.journalPhysical Review Ben_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsKabir, Mukul; Mukherjee, Swarnakamal; Saha-Dasgupta, Tanusrien
dc.identifier.orcidhttps://orcid.org/0000-0002-3230-280X
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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