THE STONE-WALES MAP FOR C-60
The possible Stone-Wales (pyracylene) rearrangements amongst C60 fullerenes generate a graph in which buckminster-fullerene is linked to 1709 of the other 1811 fullerene isomers. Only one major bottleneck exists on this main map; all routes to icosahedral C60 pass through a single isomer of C2v symm...
| Auteurs principaux: | , , , |
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| Format: | Journal article |
| Publié: |
1995
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| _version_ | 1826300085288304640 |
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| author | Austin, S Fowler, P Manolopoulos, D Zerbetto, F |
| author_facet | Austin, S Fowler, P Manolopoulos, D Zerbetto, F |
| author_sort | Austin, S |
| collection | OXFORD |
| description | The possible Stone-Wales (pyracylene) rearrangements amongst C60 fullerenes generate a graph in which buckminster-fullerene is linked to 1709 of the other 1811 fullerene isomers. Only one major bottleneck exists on this main map; all routes to icosahedral C60 pass through a single isomer of C2v symmetry. When energies of all isomers computed in the semi-empirical QCFF/PI model are combined with the map, it is found that stability generally decreases with the number of Stone-Wales steps away from the icosahedral isomer and that the 877 most stable isomers are on the main map. Implications of the map for the pentagon and fullerene road models of C60 formation are discussed. © 1995. |
| first_indexed | 2024-03-07T05:11:47Z |
| format | Journal article |
| id | oxford-uuid:dbcd7bf4-ead7-44a8-ad7d-e4c11de5913a |
| institution | University of Oxford |
| last_indexed | 2024-03-07T05:11:47Z |
| publishDate | 1995 |
| record_format | dspace |
| spelling | oxford-uuid:dbcd7bf4-ead7-44a8-ad7d-e4c11de5913a2022-03-27T09:13:11ZTHE STONE-WALES MAP FOR C-60Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:dbcd7bf4-ead7-44a8-ad7d-e4c11de5913aSymplectic Elements at Oxford1995Austin, SFowler, PManolopoulos, DZerbetto, FThe possible Stone-Wales (pyracylene) rearrangements amongst C60 fullerenes generate a graph in which buckminster-fullerene is linked to 1709 of the other 1811 fullerene isomers. Only one major bottleneck exists on this main map; all routes to icosahedral C60 pass through a single isomer of C2v symmetry. When energies of all isomers computed in the semi-empirical QCFF/PI model are combined with the map, it is found that stability generally decreases with the number of Stone-Wales steps away from the icosahedral isomer and that the 877 most stable isomers are on the main map. Implications of the map for the pentagon and fullerene road models of C60 formation are discussed. © 1995. |
| spellingShingle | Austin, S Fowler, P Manolopoulos, D Zerbetto, F THE STONE-WALES MAP FOR C-60 |
| title | THE STONE-WALES MAP FOR C-60 |
| title_full | THE STONE-WALES MAP FOR C-60 |
| title_fullStr | THE STONE-WALES MAP FOR C-60 |
| title_full_unstemmed | THE STONE-WALES MAP FOR C-60 |
| title_short | THE STONE-WALES MAP FOR C-60 |
| title_sort | stone wales map for c 60 |
| work_keys_str_mv | AT austins thestonewalesmapforc60 AT fowlerp thestonewalesmapforc60 AT manolopoulosd thestonewalesmapforc60 AT zerbettof thestonewalesmapforc60 AT austins stonewalesmapforc60 AT fowlerp stonewalesmapforc60 AT manolopoulosd stonewalesmapforc60 AT zerbettof stonewalesmapforc60 |