Growth pattern and bonding trends in Ptn (n = 2–13) clusters: Theoretical investigation based on first principle calculations

We report a systematic trend in the structural evolution of Ptn clusters based on the first principle calculation. We show that up to n = 9, Ptn clusters favor planar geometries and a structural transition to non-planar geometries occur at n = 10, which further evolves into cubic structures for larger clusters. Based on the stability analysis, it is found that n = 6 and 10 are more stable than others. The bonding analysis showed that an enhanced p-orbital contribution causes the structural transition from two to three dimensional geometries.