Energy Level and Dipole Trends in Self-assembled Single-molecule Electronics

Organic molecular wires are often self-assembled on electrode surfaces in device structures used to test single-molecule electronics. Key to understanding molecular wire performance is discerning how the molecular electronic levels evolve under the influence of the metal electrode and intermolecular interactions. Northwestern researchers and their collaborators at NIST and Rice University performed a joint experimental and theoretical study on a series of prototype organic molecular wires to determine the extent of these parameters, so as to gain insight for future molecular wire design.

Selected valence molecular orbital densities for fluorine-substituted OPE (left) and the influence of contact with a gold cluster on these orbitals (right).