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Contact atomic structure and electron transport through molecules.

San-Huang Ke1, Harold U Baranger, Weitao Yang

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708-0354, USA.

The Journal of Chemical Physics
|March 4, 2005
PubMed
Summary
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Adding an extra gold atom to metal-molecule contacts significantly boosts molecular conductance. This finding, crucial for molecular electronics, stems from a resonance peak near the Fermi energy.

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Nanotechnology

Background:

  • Understanding the electrical conductance of single molecules is crucial for developing molecular electronic devices.
  • Experimental techniques like break junction experiments often involve variable atomic structures at the metal-molecule interface.

Purpose of the Study:

  • To investigate the impact of atomic structure variations at the metal-molecule contact on molecular conductance.
  • To explore the effects of additional gold atoms and molecule-lead separation on conductance using benzene as a model system.

Main Methods:

  • First-principles calculations combining density functional theory (DFT) and Green function techniques.
  • Simulation of benzene molecules contacted by gold (Au) leads, considering contact atomic relaxation and lead orientations.

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Main Results:

  • The presence of an additional Au atom at each contact increases equilibrium conductance by up to two orders of magnitude.
  • This enhancement is attributed to a resonance peak near the Fermi energy from the lowest energy unoccupied molecular orbital.
  • Non-equilibrium properties show negative differential conductance due to this resonance peak.
  • Equilibrium conductance shows a subtle dependence on molecule-lead separation, varying from weak to strong.

Conclusions:

  • Atomic structure at the metal-molecule interface, specifically the addition of Au atoms, profoundly influences molecular conductance.
  • The observed resonance peak is a key factor in both equilibrium and non-equilibrium transport properties.
  • Precise control over contact geometry and separation is essential for tuning molecular conductance in electronic devices.