On the conditions for enhanced transport through molecular junctions based on metal centres ligated by pairs of pyridazino-derived ligands

Abstract

Transport properties of a Ni bis-η² complex ligated by a pair of bi-pyridazino derivative are considered. This complex provides the opportunity to avoid perpendicular alignment of the ligand π planes. We study the effects of π-bonding and of intramolecular hydrogen bonding between the ligands as mediated by the metal centre on electron transport. The complicated effect of the electronic structure equilibration with the electrodes on the transport is discussed. The analysis at the electronic structure level provides guidelines to design a molecular bridge that is based on metal complexation with effective electronic transport.

Keywords:

• electron transport
• molecular junctions
• density functional theory
• landauer scheme

Acknowledgements

Dunietz's work was supported as part of the Center for Solar and Thermal Energy Conversion, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0000957. We also thank Prof. Bart Bartlett for reading the manuscript and providing helpful discussions.