Surprising Lateral Interactions between Negatively Charged Adatoms on Metal Surfaces
Matic Poberžnik1, Anton Kokalj1
1Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia.
The Journal of Physical Chemistry Letters
|August 14, 2020
Summary
Electronegative adatoms on metal surfaces exhibit unexpected interactions. Density functional theory reveals four scenarios, including repulsive, attractive, and negligible interactions, depending on the metal type and surface restructuring.
Area of Science:
- Surface Science
- Materials Chemistry
- Computational Materials Science
Background:
- Adsorption of electronegative adatoms on metal surfaces typically exhibits repulsive lateral interactions.
- Unanticipated behaviors in these interactions have been observed, necessitating further investigation.
Purpose of the Study:
- To explain the origin of surprising lateral interactions between electronegative adatoms on metal surfaces.
- To identify different scenarios of lateral interactions based on the metal substrate and adatom type.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Simulations covered four electronegative adatoms (N, O, F, Cl).
- Seventy surfaces of 44 pristine metals were investigated.
Main Results:
- Four distinct scenarios of lateral interactions were identified.
- Repulsive interactions are common on transition metals.
- Attractive or negligible interactions occur on p-block metals and Mg.
- Surface restructuring prevents atypical interactions, predominantly on s-block metals.
Conclusions:
- The study elucidates the diverse origins of lateral interactions between electronegative adatoms on metal surfaces.
- Findings challenge the assumption of universally repulsive interactions.
- The identified scenarios provide a framework for predicting adatom behavior on different metal substrates.
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