Modelling the structure of clusters of C_60 molecules
We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are decahedral or close-packed. Although structures based on the 98-m...
| Main Authors: | , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2001
|
| _version_ | 1826277616991076352 |
|---|---|
| author | Doye, J Wales, D Branz, W Calvo, F |
| author_facet | Doye, J Wales, D Branz, W Calvo, F |
| author_sort | Doye, J |
| collection | OXFORD |
| description | We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are decahedral or close-packed. Although structures based on the 98-molecule Leary tetrahedron, which have been inferred from experiment, are not lowest in energy for this potential, an examination of the energetics of a growth sequence leading to the Leary tetrahedron lends further support to the experimental assignments. An analysis of the potential energy surface topography and the thermodynamics of two example clusters indicates that the multiple-funnel topography is likely to have a strong influence on the dynamics of structure formation and that solid-solid transitions driven by differences in vibrational entropy are likely to be common. |
| first_indexed | 2024-03-06T23:31:36Z |
| format | Journal article |
| id | oxford-uuid:6c37bc88-80e9-4962-8518-ed7b221c8f10 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:31:36Z |
| publishDate | 2001 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:6c37bc88-80e9-4962-8518-ed7b221c8f102022-03-26T19:09:24ZModelling the structure of clusters of C_60 moleculesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6c37bc88-80e9-4962-8518-ed7b221c8f10EnglishSymplectic Elements at OxfordAmerican Physical Society2001Doye, JWales, DBranz, WCalvo, FWe locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are decahedral or close-packed. Although structures based on the 98-molecule Leary tetrahedron, which have been inferred from experiment, are not lowest in energy for this potential, an examination of the energetics of a growth sequence leading to the Leary tetrahedron lends further support to the experimental assignments. An analysis of the potential energy surface topography and the thermodynamics of two example clusters indicates that the multiple-funnel topography is likely to have a strong influence on the dynamics of structure formation and that solid-solid transitions driven by differences in vibrational entropy are likely to be common. |
| spellingShingle | Doye, J Wales, D Branz, W Calvo, F Modelling the structure of clusters of C_60 molecules |
| title | Modelling the structure of clusters of C_60 molecules |
| title_full | Modelling the structure of clusters of C_60 molecules |
| title_fullStr | Modelling the structure of clusters of C_60 molecules |
| title_full_unstemmed | Modelling the structure of clusters of C_60 molecules |
| title_short | Modelling the structure of clusters of C_60 molecules |
| title_sort | modelling the structure of clusters of c 60 molecules |
| work_keys_str_mv | AT doyej modellingthestructureofclustersofc60molecules AT walesd modellingthestructureofclustersofc60molecules AT branzw modellingthestructureofclustersofc60molecules AT calvof modellingthestructureofclustersofc60molecules |