Gan, L.H., Wu, R., Tian, J.L. et al. (1 more author) (2016) An atlas of endohedral Sc2S cluster fullerenes. Physical Chemistry Chemical Physics, 19. pp. 419-425. ISSN 1463-9076
Abstract
Structural identification is a difficult task in the study of metallofullerenes, but understanding of the mechanism of formation of these structures is a pre-requisite for new high-yield synthetic methods. Here, systematic density functional theory calculations demonstrate that metal sulfide fullerenes Sc2S@Cn have similar cage geometries from C70 to C84 and form a close-knit family of structures related by Endo-Kroto insertion/extrusion of C2 units and Stone-Wales isomerization transformations. The stabilities predicted for favoured isomers by DFT calculations are in good agreement with available experimental observations, have implications for the formation of metallofullerenes, and will aid structural identification from within the combinatorially vast pool of conceivable isomers.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2017 the Owner Societies. This is an author produced version of a paper subsequently published in Physical Chemistry Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
|
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 12:32 |
Last Modified: | 22 Nov 2017 01:38 |
Published Version: | https://doi.org/10.1039/C6CP07370K |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/c6cp07370k |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:112118 |