Energetic Disorder in Higher Fullerene Adducts: A Quantum Chemical and Voltammetric Study
Authors: Frost, Jarvist Moore; Faist, Mark Anton; Nelson, Jenny
Source: Advanced Materials, Volume 22, Number 43, 16 November 2010 , pp. 4881-4884(4)
Abstract:Predicting Energetic Disorder: A quantum chemical method is used to calculate the LUMO energies of all possible isomers of the bis and tris adducts of the fullerene, [6,6]‐phenyl‐C61‐butyric acid methyl ester (PCBM). The calculated energy level distributions agree well with the observed mean and spread of LUMO energies as determined using solution differential pulse voltammetry (DPV). We propose this method as a powerful tool for the design and functional optimisation of novel fullerenes, as well as other classes of pi‐conjugated molecules with multiple isomers.
Document Type: Communications
Affiliations: Department of Physics, Imperial College London, London, SW7 2AZ (UK)
Publication date: November 16, 2010