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Related Experiment Videos

Direct quantitative identification of the "surface trans-effect".

Peter S Deimel1, Reda M Bababrik2, Bin Wang2

  • 1Physics Department E20 , Technical University of Munich , 85748 Garching , Germany .

Chemical Science
|July 24, 2018
PubMed
Summary

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The surface trans-effect (STE) in metal-organic complexes is clarified. Ligation of ammonia and water to iron phthalocyanine on silver surfaces increases iron adsorption height, revealing a true surface trans-effect.

Area of Science:

  • Surface science
  • Coordination chemistry
  • Materials science

Background:

  • Parallels exist between coordination chemistry and metal surface adsorption.
  • The surface trans-effect (STE) is a recently proposed phenomenon in surface chemistry.
  • The precise nature of molecule-metal surface bonding in STE remains unclear.

Purpose of the Study:

  • To elucidate the bonding mechanism of the surface trans-effect.
  • To provide structural parameters for theoretical calculations of STE.
  • To understand the role of STE in the reactivity of surface-supported metal-organic complexes.

Main Methods:

  • X-ray standing wave (XSW) measurements to determine adsorption heights.
  • Dispersion-corrected density functional theory (DFT) calculations for electronic structure and bonding analysis.

Related Experiment Videos

  • Investigation of iron phthalocyanine (FePc) on Ag(111) with ammonia and water ligation.

    • Main Results:

    • Ligation of NH3 and H2O to FePc on Ag(111) increases the adsorption height of the central Fe atom.
    • DFT calculations accurately reproduced the observed structural changes.
    • Calculated charge redistribution indicates a σ-donor character for the ligands, involving delocalized surface electrons.

    Conclusions:

    • The surface trans-effect on Ag(111) involves bonding to delocalized metal electrons, not localized surface atoms.
    • This study provides crucial structural insights and benchmarks for theoretical models of STE.
    • The findings advance the understanding of molecule-surface interactions and inform the design of novel catalytic systems.