Global minimum structures and electronic stability of Pt-doped silicon clusters PtSi n ( n = 2 to 11) in neutral and anionic charge states
Abstract
calculated vertical detachment energies. Finally, real-space analyses within the Quantum Theory of Atoms in Molecules tracked dopant-driven charge redistributions, including the counterintuitive accumulation of negative charge at the Pt site and a pronounced anisotropy in the surrounding molecular electrostatic potential, which is qualitatively reminiscent of σ-hole-type descriptions invoked in halogen bonding. The combined structural, energetic, and spectroscopic data reported herein provide a reference set for future experiments and for further studies of Pt-doped silicon clusters.
Fields of Study & Subjects
Surface and Thin Film Phenomena
Semiconductor materials and interfaces
Advanced Chemical Physics Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 18
- Pages
- 11107–11116
- Publication date
- 1 January 2026
- Language
- EN