MIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Substantial reduction of Stone-Wales activation barrier in fullerene

Author(s)
Kabir, Mohammad Mukul; Mukherjee, Swarnakamal; Saha-Dasgupta, Tanusri
Thumbnail
DownloadKabir-2011-Substantial reduction of Stone-Wales activation.pdf (539.4Kb)
PUBLISHER_POLICY

Publisher Policy

Article 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.

Terms of use
Article 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.
Metadata
Show full item record
Abstract
Stone-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.
Date issued
2011-11
URI
http://hdl.handle.net/1721.1/69964
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Journal
Physical Review B
Publisher
American Physical Society
Citation
Kabir, 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.
Version: Final published version
ISSN
1098-0121
1550-235X

Collections
  • MIT Open Access Articles

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries
PrivacyPermissionsAccessibilityContact us
MIT
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.