Effect of electrode orientations on charge transport in alkanedithiol single-molecule junctions.
basic_science · Level V
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- Record sourced from PubMed, PMID 20936842.
- Also identified by DOI 10.1021/nn101840a.
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Abstract
Using first-principles calculations based on the density functional theory and the nonequilibrium Green's functions approach, we study the charge transport in Au-alkanedithiol-Au single-molecule junctions with different electrode orientations and molecular lengths. We attribute the recently measured high-/low-conductance in these heterostructures to two distinct electrode orientations, [100] and [111], which can control the electrode-molecule coupling as well as the tunneling strength by way of diverse band structures. Our detailed analysis on the transmission spectra suggests that even a single alkanedithiol junction can serve as a double quantum-dot system to yield tunable quantum interference.