Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles

We consider two different theoretical methods for investigating molecules sandwiched between electrodes and nanoparticles. One method is a heterogeneous and structured dielectric model for describing the physical situation of a molecule located between electrodes where the molecule is described by quantum mechanics and the electrodes as heterogeneous dielectric media. The interactions between the quantum subsystem and the dielectric media are given by polarization terms that are included in the quantum mechanical equations. The second method is a theoretical method that describes the effects of nanoparticles on molecular properties of molecules, and it is based on a quantum mechanical/molecular mechanics (QM/MM) response method. This method enables us to calculate frequency-dependent molecular properties of molecules interacting with nanoparticles having specific structures. Thereby, we are able to investigate how the specific structures of the nanoparticles affect the molecular properties of the molecules located next to or between nanoparticles. These methods enable us to perform calculations of different electronic and redox states of molecules and their molecular properties between nanoparticles or electrodes. The presented methods make it possible to investigate electron transport in molecular devices.