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Rotation and diffusion of naphthalene on Pt(111).

E L Kolsbjerg1, G Goubert2, P H McBreen3

  • 1Interdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, Aarhus, Denmark.

The Journal of Chemical Physics
|April 2, 2018
PubMed
Summary
This summary is machine-generated.

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Naphthalene molecules easily rotate on platinum surfaces, but diffusion is harder. This study combined scanning tunneling microscopy (STM) and density functional theory to map these molecular behaviors on Pt(111).

Area of Science:

  • Surface Science
  • Physical Chemistry
  • Materials Science

Background:

  • Understanding molecule-surface interactions is crucial for catalysis and nanotechnology.
  • Naphthalene adsorption on metal surfaces is a fundamental system for studying molecular behavior.

Purpose of the Study:

  • To investigate the adsorption, diffusion, and rotation dynamics of naphthalene on Pt(111) surfaces.
  • To compare experimental findings with theoretical calculations for accurate energy barrier determination.

Main Methods:

  • Variable temperature scanning tunneling microscopy (STM) experiments.
  • Van der Waals-enabled density functional theory (DFT) calculations.
  • Automated mapping of diffusion pathways.

Main Results:

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  • Naphthalene exhibits facile on-site rotation with a low experimental barrier (0.69 eV).
  • Diffusion to neighboring sites is more energetically demanding than rotation.
  • Theoretical calculations (DFT) confirm experimental observations, with rotation barriers of 0.75 eV and translation barriers of 0.78 eV.
  • Automated pathway mapping revealed intricate diffusion routes with numerous local minima.

Conclusions:

  • Naphthalene's rotational mobility on Pt(111) is significantly higher than its translational mobility.
  • The combination of STM and DFT provides a detailed understanding of molecule-substrate interactions.
  • Automated computational methods enhance the discovery of complex diffusion mechanisms.