The continuing depletion of fossil fuels means alternative sources of energy are necessary. One promising alternative is the polymer composite solar cell. These solar cells contain fullerenes as the electron accepting substance. In order to improve their efficiencies, an understanding of the electronic properties of these fullerenes is necessary. The goal of the research is to understand the electronic structure properties of PCBM-C70, PCBM-C60, and various heterodimer C60/C70 molecules. In particular, the focus is on the extent of the localization of the unpaired electron in the anionic form of the molecules.  Structures were built and optimized using DFT (B3LYP|6-31g).  The spin densities and EPR parameters were then calculated using orca. Results indicate that the spin density is located on the fullerene cage rather than the substituent arm. This is in agreement with experimental data. Comparison with experimental EPR data should allow a fuller understanding of the electronic structure and an exploration of the limits of EPR calculations for large fullerene molecules.

Computational investigation of the electronic structure of fullerenes used in polymer composite solar cells

246th National Meeting (2013)

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