▎ 摘　　要

We present a theoretical study on the molecule-substrate interaction within the porphyrin-functionalized graphene. Recent experiments on porphyrin-functionalized carbon nanotubes have revealed an extremely efficient energy transfer from the adsorbed molecules to the carbon substrate. To investigate the energy transfer mechanism, we have characterized the hybrid structure within the density functional theory including the calculation of the molecular transition dipole moment, which allows us to determine the Forster coupling rate. We find a strongly pronounced Forster-induced energy transfer in the range of fs(-1) confirming the experimental observations. [GRAPHICS] Side view on the graphene layer non-covalently functionalized with a porphyrin molecule. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim