We present a theoretical study of the structural evolution of small minimum energy platinum clusters, using density functional theory (DFT). Three growth pathways were identified. At the subnanoscale, clusters with triangular packing are energetically most favorable. At a cluster size of approximately n = 19, a structural transition from triangular clusters to icosahedral clusters occurs. A less energetically favorable transition from triangular clusters to fcc-like clusters takes place at around n = 38. Ionization potentials, electron affinities, and magnetic moments of the triangular clusters were also calculated. Understanding the structures and properties will facilitate studies of the chemical reactivity of Pt nanoclusters toward small molecules.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry