Negative and positive anisotropic thermal expansion in 2D fullerene networks
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866918132328693760 |
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| author | Shaikh, Armaan Wu, Jiaqi Peng, Bo |
| author_facet | Shaikh, Armaan Wu, Jiaqi Peng, Bo |
| contents | We find a design principle for tailoring thermal expansion properties in nearly-spherical molecular networks. Using 2D fullerene networks as a representative system, we realize positive thermal expansion along intermolecular [2\,+\,2] cycloaddition bonds and negative thermal expansion along intermolecular C$-$C single bonds by varying the structural frameworks of molecules. The microscopic mechanism originates from a combination of the framework's geometric flexibility and its transverse vibrational characteristics. Based on this insight, we find molecular networks beyond C$_{60}$ with tunable thermal expansion. These findings shed light on the fundamental mechanisms governing thermal expansion in molecular networks towards rational materials design. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_02037 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Negative and positive anisotropic thermal expansion in 2D fullerene networks Shaikh, Armaan Wu, Jiaqi Peng, Bo Mesoscale and Nanoscale Physics Materials Science Atomic and Molecular Clusters Chemical Physics Computational Physics We find a design principle for tailoring thermal expansion properties in nearly-spherical molecular networks. Using 2D fullerene networks as a representative system, we realize positive thermal expansion along intermolecular [2\,+\,2] cycloaddition bonds and negative thermal expansion along intermolecular C$-$C single bonds by varying the structural frameworks of molecules. The microscopic mechanism originates from a combination of the framework's geometric flexibility and its transverse vibrational characteristics. Based on this insight, we find molecular networks beyond C$_{60}$ with tunable thermal expansion. These findings shed light on the fundamental mechanisms governing thermal expansion in molecular networks towards rational materials design. |
| title | Negative and positive anisotropic thermal expansion in 2D fullerene networks |
| topic | Mesoscale and Nanoscale Physics Materials Science Atomic and Molecular Clusters Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2504.02037 |