Metal clusters

Scandium Doped Aluminium Clusters: Structure, Bonding, and Collective Behavior

This work marked my first deep dive into metallic clusters—in particular, how scandium doping influences the structure and bonding patterns in aluminium clusters across a wide size range. Using wave function analysis and real space decomposition methods, we examined clusters from just a few atoms up to twenty-four, uncovering how electronic structure and bonding evolve as the system grows.

The study highlighted several recurring structural motifs and provided insight into the role of scandium as a stabilizing center. Beyond their potential applications, what drew me in was the internal organization of the clusters themselves—how local and long-range interactions shape the overall geometry and properties. This work laid the foundation for my ongoing interest in cluster chemistry and the search for patterns in small, highly tunable atomic assemblies.

Platinum Clusters: Stability and Electronic Structure at n = 16 and 17

In this study, we investigated the structure and electronic properties of platinum clusters, specifically for Pt16 and Pt17, two systems where previous literature left open questions. Using a combination of genetic algorithms we identified new low-energy structures that are more stable than those previously reported.

Beyond the structural update, this work highlights how electronic stability does not always align with geometrical expectations. Even small rearrangements in atomic positions can lead to significant changes in the total energy and electron delocalization. The results underscore the importance of thorough exploration when dealing with heavy metal clusters, where relativistic effects and subtle electron correlation often shift the energetic landscape.

Platinum Clusters Revisited: New Global Minima for Pt19 and Pt20

In this work, we expanded the map of low-energy structures for platinum clusters, focusing on Pt19 and Pt20. These systems lie at a size threshold where geometry becomes increasingly complex, and prior studies often relied on high-symmetry assumptions. By conducting a broad exploration of conformational space, we uncovered new global minima: low-symmetry structures that feature multiple, chemically distinct active sites.

These findings show how structural diversity and catalytic potential can coexist in a single system, even without the symmetry traditionally associated with stability. The results also emphasize the importance of moving beyond visual intuition when studying larger clusters: small geometric distortions can unlock significant functional variation, especially in transition metal systems like platinum.