Substantial reduction of Stone-Wales activation barrier in fullerene
Name
Kabir-2011-Substantial reduction of Stone-Wales activation.pdf
Size
539.42 KB
Format
Adobe PDF
Checksum (MD5)
7f4209cace9b7bd21854e1248a58f3f9
Author(s)
Kabir, Mohammad Mukul
Mukherjee, Swarnakamal
Saha-Dasgupta, Tanusri
Date Issued
November 2011
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
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.205404
