An ab initio study of silver-titanium interfaces in gas-phase and surface-supported clusters

Area of Science:

• Materials Science
• Surface Science
• Computational Materials Science

Background:

• Understanding the interface between titanium (Ti) and silver (Ag) is critical for developing advanced materials.
• Ti-based nanostructures are promising for biomedical and electronic applications, requiring robust surface coatings.

Purpose of the Study:

• To investigate the atomic and electronic structure of TiAg interfaces using theoretical calculations.
• To determine the preferred site occupation and stability of silver in titanium systems.
• To quantify the adhesion energy and interfacial properties of TiAg systems.

Main Methods:

• Density-functional theory (DFT) calculations were employed.
• Systems studied included free gas-phase Ti clusters, Ti clusters supported on Ti(0001), and Ag monolayers on Ti(0001).

Main Results:

• Silver impurities preferentially occupy surface sites in Ti clusters and on the Ti(0001) surface, except in icosahedral geometries.
• Ti@Ag core@shell clusters are more stable than Ag@Ti counterparts, indicating chemically ordered arrangements.
• Strong adhesion between Ag and Ti was observed (2.4 J m⁻²), exceeding that of Ag on Ti oxides, with limited intermixing.

Conclusions:

• Ag and Ti form sharp, well-defined interfaces with strong adhesion.
• The findings support the use of Ag coatings on Ti nanostructures for enhanced mechanical robustness and interfacial stability.
• Insights are valuable for designing functional TiAg interfaces in biomedical and electronic devices.