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The Electrical Double Layer01:30

The Electrical Double Layer

In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...

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Charge transport through polyene self-assembled monolayers from multiscale computer simulations.

Christopher George1, Hidehiro Yoshida, William A Goddard

  • 1Materials and Process Simulation Center (139-74), California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Physical Chemistry. B
|October 25, 2008
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Conjugated polyene self-assembled monolayers (SAMs) act as metallic wires, showing no current decay with length. Alkane SAMs exhibit exponential decay, with monothiolated chains showing higher resistance.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Self-assembled monolayers (SAMs) are crucial for molecular electronics.
  • Understanding charge transport in SAMs is key to designing molecular devices.
  • The influence of molecular structure and electrode contact on charge transport needs further investigation.

Purpose of the Study:

  • To predict the structures and charge transport characteristics of polyene and alkane SAMs on Au(111) electrodes.
  • To investigate the effect of chain length and thiolation (mono- vs. dithiolated) on current.
  • To elucidate the underlying mechanisms governing charge transport differences between polyene and alkane SAMs.

Main Methods:

  • First-principles density-functional theory (DFT) calculations.
  • Matrix Green's function (MGF) approach for charge transport analysis.
  • Modeling of conjugated polyene and saturated alkane SAMs with varying chain lengths (n=4-30) and thiolation.

Main Results:

  • Polyene SAMs (1-3 nm) exhibit metallic behavior with no current decay, acting as molecular wires.
  • Monothiolated polyene SAMs show only a minor increase in contact resistance compared to dithiolated ones.
  • Alkane SAMs demonstrate exponential current decay (beta ≈ 0.8-0.9), with monothiolated chains having significantly higher resistance (12.5x) due to poor contact.

Conclusions:

  • Polyene SAMs are promising for molecular wires due to their length-independent conductivity.
  • The dominant factor for polyene SAM conductance is the molecular backbone, not the electrode contact.
  • Alkane SAMs' charge transport is highly sensitive to chain length and contact quality, as explained by projected density of states analysis.