Sc2O@C(2v)(5)-C80: Dimetallic Oxide Cluster Inside a C80 Fullerene Cage

Area of Science:

• Inorganic Chemistry
• Materials Science
• Nanotechnology

Background:

• Fullerenes are carbon-based molecules with unique electronic and structural properties.
• Endohedral fullerenes encapsulate atoms or molecules within their carbon cage.
• Understanding the structure-property relationships of endohedral fullerenes is crucial for developing new materials.

Purpose of the Study:

• To isolate and characterize a new oxide cluster fullerene, Sc2O@C(2v)(5)-C80.
• To elucidate the structural and electronic properties of this novel fullerene.
• To compare its properties with related endohedral fullerenes.

Main Methods:

• Isolation and characterization using mass spectrometry, UV-vis-NIR absorption spectroscopy, cyclic voltammetry, and (45)Sc NMR.
• Single crystal X-ray diffraction for unambiguous structural determination.
• Density Functional Theory (DFT) calculations for electronic structure analysis.

Main Results:

• The cage symmetry was determined as C(2v)(5)-C80 with an ordered Sc2O cluster.
• The Sc-O-Sc angle exhibits flexibility, adapting to the cage size and shape.
• DFT calculations indicate a formal electron transfer of four electrons from Sc2O to the C80 cage ((Sc2O)(4+)@(C80)(4-)).
• Spectroscopic properties and cluster-cage interactions are notably influenced by the endohedral cluster.

Conclusions:

• Sc2O@C(2v)(5)-C80 is a stable endohedral fullerene with a defined structure and electronic configuration.
• The flexibility of the endohedral Sc2O unit is a key feature, dependent on the fullerene cage.
• Subtle structural differences between oxide and carbide cluster fullerenes impact their properties.