Structures of tin cluster cations Sn3(+) to Sn15(+)

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Understanding the structure and energetics of metal clusters is crucial for catalysis and materials design.
• Tin cluster cations (Sn(n)(+)) exhibit unique electronic and structural properties influenced by cluster size.

Purpose of the Study:

• To determine the stable structures and energetics of gas-phase tin cluster cations (Sn(n)(+)) for n = 3-15.
• To validate computational findings with experimental data, particularly for Sn(13)(+).

Main Methods:

• Density functional theory (DFT) for unbiased systematic structure searches.
• Ion mobility measurements to probe cluster structures and energetics.
• Trapped ion electron diffraction (TIED) for detailed structural analysis of Sn(13)(+).

Main Results:

• Identified specific point group symmetries and Jahn-Teller distortions for smaller tin clusters (n=5-7).
• Determined structures for larger clusters including capped, tricapped, and bicapped geometries, with adatoms present for some sizes.
• Calculations predicted isoenergetic icosahedral isomers for Sn(13)(+), experimentally corroborated alongside a prolate C(1) isomer.

Conclusions:

• The study provides a comprehensive structural map of tin cluster cations from n=3 to 15.
• Experimental and computational methods combined offer robust characterization of complex cluster structures.
• The findings contribute to the fundamental understanding of metallic cluster behavior and potential applications.