Negative and positive anisotropic thermal expansion in 2D fullerene networks

2025/04/02 by Shaikh, Armaan, Wu, Jiaqi, Peng, Bo · 3 citations
#Atomic and Molecular Clusters (physics.atm-clus) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

paper · doi:10.48550/arxiv.2504.02037

Abstract

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 C₆₀ with tunable thermal expansion. These findings shed light on the fundamental mechanisms governing thermal expansion in molecular networks towards rational materials design.

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• Altermagnetic Shastry-Sutherland fullerene networks
• Designing Antiferromagnetic Spin-1/2 Chains in Janus Fullerene Nanoribbons
• Symmetry-induced magnetism in fullerene monolayers
• Side-Chain Tuning of Thermal-Expansion Crossover in Metal-Organic Frameworks

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