Objective
Specially designed functional molecules are the next logical step in the ongoing miniaturization of mechanical, electronic, and opto-electronic devices. The present proposal responds to the necessity of systematic theoretical investigations of interfacial properties of electrode/molecule junctions.
Attempting to bridge the ever widening gap between the highly specialized theoretical and experimental communities, it aims at the practical implementation of insights gained by theoretical, quantum-mechanical modeling by incorporating the real-world situation into the simulations and via intensive dialogue and close collaboration with experimental scientists. The main scientific objective of the proposed project is to outline a novel approach toward molecular electronic devices.
Our intention is to induce strong electronic coupling of charge-transfer character between noble-metal contacts and covalently attached (self-assembled) molecules, thus integrating molecules and equally nanoscopic metal contacts into one functional unit. This goal is to be achieved by tuning both the molecules and the type, size, and dimensionality of the metal contacts in order to line up the metal Fermi energy with the frontier molecular orbitals and induce quantum-mechanical resonance between the two electronic subsystems.
The proposed project links the research fields of theoretical and experimental surface science, nanotechnology, cluster physics, quantum-chemistry, theoretical solid-state physics, and the rich chemistry of functional p-conjugated molecules. The core part of this multidisciplinary, joint theoretical and experimental proposal will be the applicant's computational work.
He is to propose suitable systems, to establish a consistent framework of first-principles methods that allows to predict all relevant properties of these systems, and to reliably link theoretical considerations to experiments. Complimentary scientific training will consist of participating in these experiments.
Fields of science
Keywords
Call for proposal
FP6-2004-MOBILITY-6
See other projects for this call
Funding Scheme
OIF - Marie Curie actions-Outgoing International FellowshipsCoordinator
BERLIN
Germany