Molecular Engineering of Nonplanar Porphyrin and Carbon Nanotube Assemblies: A Linear and Nonlinear Spectroscopic and Modeling Study
Figure 7
(a) Simulation initial conditions are shown for the HETPP-SWNT-DMF system. While there are 20 HETPP molecules, only 4 HETPP molecules, a single DMF (yellow) molecule, and the SWNT are actually rendered using effective Van der Waals diameters. The box is in fact repeated in all directions periodically, to simulate a bulk solvent, and an infinitely long SWNT. (b) The DETPP-SWNT-DMF solvent system. The pronounced tendencies of DETPP to aggregate on, and close to the SWNT, are evident. (c) The TPP-CNT-DMF solvent system. There is no tendency for TPP to aggregate on or close to the CNT.
