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Related Experiment Videos

Molecular switch on a metal surface.

Bidisa Das1, Shuji Abe

  • 1Nanotechnology Research Institute and Synthetic Nano-Function Materials Project, National Institute of Advanced Industrial Science and Technology (AIST), Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan.

The Journal of Physical Chemistry. B
|March 3, 2006
PubMed
Summary

Applying electric fields can switch molecular conformations on surfaces, altering molecular height and causing conductance switching. This theoretical study investigates molecular switching for potential electronic applications.

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Area of Science:

  • Surface science
  • Molecular electronics
  • Computational chemistry

Background:

  • Molecules adsorbed on surfaces can exhibit multiple stable conformations.
  • Applied electric fields are a potential tool for controlling molecular behavior at surfaces.
  • Understanding conformational switching is crucial for developing molecular electronic devices.

Purpose of the Study:

  • To theoretically investigate the conformational switching of molecules on a gold (Au(111)) surface under an applied electric field.
  • To explore the relationship between molecular conformation, dipole orientation, and surface height.
  • To correlate conformational changes with conductance switching phenomena.

Main Methods:

  • Ab initio calculations were performed to study N-(2-mercaptoethyl)benzamide and N-(2-mercaptoethyl)-4-phenylazobenzamide.

Related Experiment Videos

  • The study focused on analyzing molecular conformations, dipole moments, and changes in molecular height upon electric field application.
  • Theoretical models were used to predict conductance switching based on conformational changes.

    • Main Results:

    • N-(2-mercaptoethyl)benzamide exists in two stable, nearly equal energy conformers with opposing dipole orientations on Au(111).
    • An applied electric field can induce switching between these conformers, causing an abrupt change in molecular height.
    • This height change is predicted to lead to conductance switching in the system.
    • Conformational changes and dipole reversal are associated with the experimentally observed phase switching in N-(2-mercaptoethyl)-4-phenylazobenzamide.

    Conclusions:

    • Electric field-induced conformational switching offers a mechanism for controlling molecular properties on surfaces.
    • The observed changes in molecular height and dipole orientation are key to achieving conductance switching.
    • This study provides theoretical insights into molecular switching relevant for designing single-molecule electronic devices.