Gan, L.H., Lei, D. and Fowler, P.W. (2016) Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes. Journal of Computational Chemistry, 37 (20). pp. 1907-1913. ISSN 0192-8651
Abstract
Recent experiments indicate that fullerene isomers outside the classical definition can also encapsulate metallic atoms or clusters to form endohedral metallofullerenes. Our systematic study using DFT calculations, suggests that many heptagon-including nonclassical trimetallic nitride template fullerenes are similar in stability to their classical counterparts, and that conversion between low-energy nonclassical and classical parent cages via Endo-Kroto insertion/extrusion of C2 units and Stone-Wales isomerization may facilitate the formation of endohedral trimetallic nitride fullerenes. Close structural connections are found between favored isomers of trimetallic nitride template fullerenes from C78 to C82 . It appears that the lower symmetry and local deformations associated with introduction of a heptagonal ring favor encapsulation of intrinsically less symmetrical mixed metal nitride clusters.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 Wiley Periodicals, Inc. This is an author produced version of a paper subsequently published in Journal of Computational Chemistry. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | heptagon; structural interconnections; trimetallic nitride template fullerenes |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 10 Feb 2017 12:52 |
Last Modified: | 18 Jul 2017 06:04 |
Published Version: | https://doi.org/10.1002/jcc.24407 |
Status: | Published |
Publisher: | Wiley |
Refereed: | Yes |
Identification Number: | 10.1002/jcc.24407 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:112116 |