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High-resolution molecular orbital imaging using a p-wave STM tip.

Leo Gross1, Nikolaj Moll, Fabian Mohn

  • 1IBM Research-Zurich, 8803 Rüschlikon, Switzerland. lgr@zurich.ibm.com

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|September 21, 2011
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Summary

Scanning tunneling microscopy with CO-functionalized tips enhanced molecular orbital imaging resolution. This technique revealed the significant contribution of p-wave tip states in imaging pentacene and naphthalocyanine molecules.

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Area of Science:

  • Surface Science
  • Molecular Physics
  • Scanning Probe Microscopy

Background:

  • Investigating molecular orbitals is crucial for understanding electronic properties.
  • Scanning tunneling microscopy (STM) is a powerful tool for atomic-scale imaging.
  • Tip functionalization can modify STM imaging capabilities.

Purpose of the Study:

  • To investigate individual pentacene and naphthalocyanine molecules on a NaCl/Cu(111) surface.
  • To demonstrate the enhanced lateral resolution achieved using CO-functionalized tips in STM.
  • To elucidate the role of tip states in molecular orbital imaging.

Main Methods:

  • Utilized scanning tunneling microscopy (STM) with carbon monoxide (CO)-functionalized tips.
  • Adsorbed pentacene and naphthalocyanine molecules on a bilayer of sodium chloride (NaCl) grown on a copper (Cu)(111) substrate.
  • Performed theoretical calculations using the Tersoff-Hamann approach, incorporating s- and p-wave tip states.

Main Results:

  • Achieved significantly increased lateral resolution in imaging frontier molecular orbitals compared to bare tips.
  • Observed images reflecting the modulus squared of the lateral gradient of wave functions.
  • Explained the enhanced contrast by tunneling through the p-wave orbitals of the CO molecule.
  • Theoretical calculations confirmed the substantial contribution of p-wave tip states.

Conclusions:

  • CO-functionalized tips provide enhanced lateral resolution for STM imaging of molecular orbitals.
  • The observed contrast is attributed to the interplay between molecular wave functions and p-wave tip states.
  • This method offers improved insights into the electronic structure of adsorbed molecules.