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Updated: Oct 18, 2025

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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Solving a Long-Standing Problem Regarding Atomic Structure of Si(100)2×3-Ag.
Alexey N Mihalyuk1,2, Vasily G Kotlyar1, Oleg A Utas1
1Institute of Automation and Control Processes FEB RAS, 690041 Vladivostok, Russia.
The Journal of Physical Chemistry Letters
|September 28, 2021
Summary
A new structural model for the Si(100)3×2-Ag reconstruction, featuring linear atomic chains and inner Si dimers, has been proposed. This model aligns with experimental data and confirms the reconstruction
Area of Science:
- Surface Science
- Materials Science
- Condensed Matter Physics
Background:
- The atomic structure of the Si(100)2×3-Ag reconstruction has been an enduring mystery for over 25 years.
- Despite extensive scanning tunneling microscopy studies, a definitive structural model remained elusive.
Purpose of the Study:
- To propose a novel structural model for the Si(100)3×2-Ag reconstruction.
- To reconcile the proposed model with existing and newly acquired experimental findings.
Main Methods:
- Analysis of scanning tunneling microscopy data.
- Development and validation of a theoretical structural model.
Main Results:
- A structural model comprising 3 Si atoms and 4 Ag atoms per unit cell was proposed.
- The model features linear atomic chains and a unique "inner Si dimers" configuration.
- The reconstruction was confirmed to exhibit semiconducting properties.
Conclusions:
- The proposed model provides a consistent explanation for the Si(100)3×2-Ag reconstruction.
- This breakthrough resolves a long-standing puzzle in surface science.
- The semiconducting nature of the reconstruction opens avenues for potential electronic applications.

