Structures and stabilities of mixed clusters of fullerene and coronene molecules
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866913216726040576 |
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| author | Florin, Naemi Zettergren, Henning Gatchell, Michael |
| author_facet | Florin, Naemi Zettergren, Henning Gatchell, Michael |
| contents | We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and their relative stabilities for cluster sizes $N=5$ and 13 and for all possible combinations of the two species within these sizes, including the pure clusters of each type. Generally, we see that the two species mix rather poorly and that compactly bound clusters are favoured over spatially extended ones. For a given ratio of coronene and fullerene, clusters with one or two coronene stacks tend to be more stable than those with a larger number of stacks. In the case of small clusters, the coronene and fullerene molecules tend to separate into two different cluster parts. For larger clusters, this is often but not always the case. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_17650 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structures and stabilities of mixed clusters of fullerene and coronene molecules Florin, Naemi Zettergren, Henning Gatchell, Michael Chemical Physics Atomic and Molecular Clusters We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and their relative stabilities for cluster sizes $N=5$ and 13 and for all possible combinations of the two species within these sizes, including the pure clusters of each type. Generally, we see that the two species mix rather poorly and that compactly bound clusters are favoured over spatially extended ones. For a given ratio of coronene and fullerene, clusters with one or two coronene stacks tend to be more stable than those with a larger number of stacks. In the case of small clusters, the coronene and fullerene molecules tend to separate into two different cluster parts. For larger clusters, this is often but not always the case. |
| title | Structures and stabilities of mixed clusters of fullerene and coronene molecules |
| topic | Chemical Physics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2401.17650 |