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The processing and material properties of commercial organic semiconductors,for e.g. fullerenes is largely controlled by their precise arrangements,specially intermolecular symmetries, distances and orientations, morespecifically, molecular polarisabilities. These supramolecular parametersheavily influence their electronic structure, thereby determining molecularphotophysics and therefore dictating their usability as n-type semiconductors.In this article we evaluate van der Waals potentials of a fullerene dimer modelsystem using two approaches: a) Density Functional Theory and, b) MacroscopicQuantum Electrodynamics, which is particularly suited for describing long-rangevan der Waals interactions. Essentially, we determine and explain the modelsymmetry, distance and rotational dependencies on binding energies and spectralchanges. The resultant spectral tuning is compared using both methods showingcorrespondence within the constraints placed by the different modelassumptions. We envision that the application of macroscopic methods andstructure/property relationships laid forward in this article will find use infundamental supramolecular electronics.

Macroscopic Quantum Electrodynamics and Density Functional Theory Approaches to Dispersion Interactions between Fullerenes