Bubnis, G. J. and Mayne, HR. (2009) Structures of Binary C<sub>60</sub>−C<sub>84</sub> Fullerene Clusters<sup>†</sup>. The Journal of Physical Chemistry A, 113 (16). p. 4598. ISSN 10895639
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A systematic study of the potential energy global minimum (GM) structures of model binary fullerene clusters of compositions (C-60)n(C-84)(N-n), N <= 24 has been carried out using the basin-hopping method. The stiff Girifalco pair potential is used. We report a novel GM geometry for (C-84)(13) with D-5 geometry. To the best of our knowledge, this is the first reported homogeneous 13-particle cluster whose potential is pairwise additive that has this structure. For homogeneous fullerene clusters larger than N = 13, the dominant packing motif is decahedral. By contrast, for the binary clusters studied, polyicosahedral structures are observed for a broad range of cluster sizes and compositions. It is pointed out how the favorable size ratio reduces strain to produce these packing motifs. For N = 23 and N = 24, we observe a reduced strain "stacked" polyicosahedral motif between the compact polyicosahedral and decahedral stability regions. Mackay-icosahedron based GMs were found for clusters (C-60)(1) (C-84)(N-1), N > 18.
Item Type: | Article |
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Uncontrolled Keywords: | LENNARD-JONES CLUSTERS; LOWEST-ENERGY STRUCTURES; GLOBAL OPTIMIZATION; SUPRAMOLECULAR CHEMISTRY; INHERENT STRUCTURES; MOLECULAR-DYNAMICS; (C-60)(N) CLUSTERS; RUGGED LANDSCAPE; HEAT-CAPACITIES; ALLOY CLUSTERS |
InterNano Taxonomy: | Nanoscale Objects and Nanostructured Materials > Nanoparticles |
Collections: | Nanomanufacturing Research Collection |
Depositing User: | Danielle Federa |
Date Deposited: | 17 Jun 2009 16:10 |
Last Modified: | 17 Jun 2009 16:10 |
URI: | http://eprints.internano.org/id/eprint/125 |
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