Direct delocalization for calculating electron transfer in fullerenes

作者：Arntsen Christopher^*; Reslan Randa; Hernandez Samuel; Gao Yi; Neuhauser Daniel

来源：International Journal of Quantum Chemistry, 2013, 113(15): 1885-1889.

DOI：10.1002/qua.24409

• organic solar cells
• Marcus theory
• electron transfer
• fullerene
• density functional theory

A method is introduced for simple calculation of charge transfer between very large solvated organic dimers (fullerenes here) from isolated dimer calculations. The individual monomers in noncentrosymmetric dimers experience different chemical environments, so that the dimers do not necessarily represent bulk-like molecules. Therefore, we apply a delocalizing bias directly to the Fock matrix of the dimer system, and verify that this is almost as accurate as self-consistent solvation. As large molecules like fullerenes have a plethora of excited states, the initially excited state orbitals are thermally populated, so that the rate is obtained as a thermal average over Marcus thermal transfers.

• 出版日期2013-8-5