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Analysis of Contact Interfaces for Single GaN Nanowire Devices
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Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems
Wengen Ouyang1, Oded Hod2, Roberto Guerra3
1Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, China.
Journal of Chemical Theory and Computation
|October 29, 2021
Summary
We developed a new semi-anisotropic interfacial potential (SAIP) for modeling gold-carbon interactions. This potential accurately describes interactions with graphene and fullerenes, improving simulations of these materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Surface Science
Background:
- Accurate classical potentials are crucial for simulating large-scale material interfaces.
- Existing models often struggle to capture the nuanced interactions between metals and 2D carbon materials.
Purpose of the Study:
- To develop and validate a novel semi-anisotropic interfacial potential (SAIP) for gold-carbon systems.
- To improve the classical description of interactions between gold and various 2D carbon allotropes.
Main Methods:
- Developed a semi-anisotropic interfacial potential (SAIP).
- Validated the SAIP against dispersion-corrected density functional theory (DFT+D3) calculations.
- Investigated interactions with graphene, benzene, and C60 fullerene on Au(111).
Main Results:
- The SAIP accurately reproduces DFT+D3 results for physisorbed carbon allotropes on Au(111).
- The potential accounts for effects of bending and hydrogen passivation.
- Demonstrated significant improvement over existing models for Au-C interfaces.
Conclusions:
- The SAIP offers a superior classical description of gold-carbon interfacial interactions.
- The potential's functional form is adaptable for other 2D material and bulk substrate interfaces.
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