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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
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Orientation dependence of the work function for metal nanocrystals
Lingyuan Gao1, Jaime Souto-Casares2, James R Chelikowsky1
1Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA.
The Journal of Chemical Physics
|December 10, 2017
Summary
The work function of metallic nanocrystals varies with surface orientation. Orbital character near the Fermi level is key to understanding these work function differences in catalytic applications.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- Work function varies across different metal surfaces.
- Understanding the work function of nanocrystals is crucial for catalytic applications.
- Multifaceted nanocrystals present complex surface orientations.
Purpose of the Study:
- To compute the local work function of aluminum and gold nanocrystals.
- To investigate how local work function changes with surface plane orientation.
- To determine the factors influencing work function differences between facets.
Main Methods:
- Density functional theory (DFT) calculations.
- Real space pseudopotentials.
- Computation of local work function for large nanocrystals.
Main Results:
- Local work function values were computed for aluminum and gold nanocrystals.
- Work function was found to correlate with surface plane orientation.
- Orbital character near the Fermi level was identified as critical for work function differences.
Conclusions:
- The local work function of metallic nanocrystals is dependent on surface facet orientation.
- Orbital character near the Fermi level significantly impacts work function variations.
- These findings are important for optimizing nanocrystals in catalytic processes.
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