Amine-Linked Single Molecule Circuits: Systematic Trends Across Molecular Families

Abstract

A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework unifies the picture for the amine-gold link bonding and the tunnel coupling through the junction using Density Functional Theory based calculations. The reproducible electrical characteristics and utility for many molecules is shown to result from the selective binding between the gold electrodes and amine link groups through a donor-acceptor bond to undercoordinated gold atoms. While the bond energy is modest, the maximum force sustained by the junction is comparable to, but less than, that required to break gold point contacts. The calculated tunnel coupling provides conductance trends for all 41 molecule measurements presented here, as well as insight into the variability of conductance due to the conformational changes within molecules with torsional degrees of freedom. The calculated trends agree to within a factor of two of the measured values for conductance ranging from 10-7 G0 to 10-2 G0, where G0 is the quantum of conductance (2e2/h).

Invited paper for forthcoming special issue of Journal of Physics: Condensed Matter

References in corpus (12)

• Dependence of Single Molecule Junction Conductance on Molecular Conformation
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Electron transmission through molecules and molecular interfaces
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Single-Molecule Circuits with Well-Defined Molecular Conductance
• Driving current through single organic molecules
• Amine-Gold Linked Single-Molecule Junctions: Experiment and Theory
• Charge Transport in Single Au|Alkanedithiol|Au Junctions: Coordination Geometries and Conformational Degrees of Freedom
• Electronics and Chemistry: Varying Single Molecule Junction Conductance Using Chemical Substituents
• Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors
• Nature of well-defined conductance of amine anchored molecular junctions
• Single-Molecule Junction Conductance through Diaminoacenes

Cited by in corpus (17)

• Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction
• Advances and challenges in single-molecule electron transport
• Formation and Evolution of Single Molecule Junctions
• Robust organic radical molecular junctions using acetylene terminated groups for C-Au bond formation
• A DFT-based Molecular Transport Implementation in ADF/BAND
• Green's function methods for single molecule junctions
• Theoretical study of the charge transport through C60-based single-molecule junctions
• Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions
• Vibrationally Induced Decoherence in Single-Molecule Junctions
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Ab-initio non-equilibrium quantum transport and forces with the real space projector augmented wave method
• Resonant transport and electrostatic effects in single-molecule electrical junctions
• Identification of the Molecule-Metal Bonding Geometries of Molecular Nanowires
• Identification of the Atomic Scale Structures of the Gold-Thiol Interfaces of Molecular Nanowires by Inelastic Tunneling Spectroscopy
• Image effects in transport at metal-molecule interfaces
• Theory of tunneling transport in periodic chains
• Protocols for characterizing quantum transport through nano-structures