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Accurate Interface Modeling in Self-Consistent Molecular Conductance Calculations

G. Speyer, R. Akis and D.K. Ferry
Arizona State University, US

Keywords:
molecular electronics, interface modeling, molecular conductance

Abstract:
The difficulty met by theorists examining metal-molecule-metal junctions arises in the accurate modeling of the molecule-contact interface, which plays the predominant role in determining transport behavior. The novel experimental set-up developed by Tao and co-workers allows for the measurement of conductance across a molecule as it is distorted between two nanocontacts [1]. By examining first principles Hamiltonian calculations for a suite of stretch positions, the nature of the potential barrier at the organic-metal interface can be examined in a dynamic setting. A fast, self-consistent, iterative scattering matrix algorithm can then be used to calculate the conductance [2]. Our focus will be on the accurate representation of the interface potential and a comparison of the success of various first-principles theories to this end. Calculations for a few different molecules in the stretched system will be analyzed to understand the variety of results that have been observed.

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