Formation and Evolution of Single Molecule Junctions

Abstract

We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each link, maximum elongation and formation probability increase with molecular length, strongly suggesting that processes other than just metal-molecule bond breakage play a key role in junction evolution under stress. Density functional theory calculations of adiabatic trajectories show sequences of atomic-scale changes in junction structure, including shifts in attachment point, that account for the long conductance plateau lengths observed.

10 pages, 4 figures, submitted

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• Fast data sorting with modified principal component analysis to distinguish unique single molecular break junction trajectories
• Unsupervised feature recognition in single molecule break junction data
• First-principles scheme for spectral adjustment in nanoscale transport
• Universality in the transport response of molecular wires physisorbed onto graphene electrodes
• Shot noise variation within ensembles of gold atomic break junctions at room temperature
• Modeling Single Molecule Junction Mechanics as a Probe of Interface Bonding
• Scanning Tunneling Microscope Operating as a Spin-diode
• Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions
• Probing Metal-Molecule Contact at the Atomic Scale via Conductance Jump
• Grid-Based Correlation Analysis to Identify Rare Quantum Transport Behaviors