SGMSC: A New Software for Searching the Global-Minimum Structure of Surface-Supported Clusters by the Improved Basin...

Area of Science:

• Materials Science and Nanotechnology
• Computational Chemistry
• Surface Science

Background:

• Surface-supported clusters (SCCs) possess unique properties crucial for catalysis, nanoelectronics, and energy storage.
• Determining the global minimum (GM) structure of SCCs is vital for understanding their properties but computationally demanding due to complex interactions and high-dimensional potential energy surfaces (PES).

Purpose of the Study:

• To introduce SGMSC, a novel software designed for efficiently searching and identifying potential global minimum energy configurations of surface-supported clusters.
• To provide a computational tool that balances accuracy and efficiency for large-scale screening of SCC structures.

Main Methods:

• Development of the SGMSC software, integrating a refined basin hopping (BH) method with embedded atom potentials (EAM).
• Validation through global minimum structural searches on various SCCs: small Cu7@M, medium Pt10@Au(100), and large Au20@Pt(110).
• Comparison of EAM-predicted structures with Density Functional Theory (DFT) relaxation to assess reliability.

Main Results:

• SGMSC successfully predicted global minimum structures for tested surface-supported clusters.
• EAM-predicted structures were confirmed as lowest-energy isomers after DFT relaxation, demonstrating qualitative reliability.
• Significant structural differences were observed between supported clusters and their gas-phase counterparts, emphasizing the role of cluster-support interactions.

Conclusions:

• The SGMSC software offers an efficient prescreening tool for identifying stable configurations of surface-supported clusters.
• The study highlights the critical influence of cluster-support interactions on the final stable structures of SCCs.
• SGMSC facilitates large-scale, cost-effective exploration of SCC structures for diverse applications.