Facile Synthesis of an Extensive Family of Sc2O@C2n(n= 35–47) and Chemical Insight into the Smallest Member of Sc2O@C2(7892)–C70

An extensive family of oxide cluster fullerenes (OCFs) Sc 2 O@C 2 n ( n = 35–47) has been facilely produced for the first time by introducing CO 2 as the oxygen source. Among this family, Sc 2 O@C 70 was identified as the smallest OCF and therefore isolated and characterized by mass spectrometry, 45 Sc nuclear magnetic resonance, UV–vis–near-infrared absorption spectroscopy, cyclic voltammetry, and density functional theory calculations. The combined experimental and computational studies reveal a non-isolated pentagon rule isomer Sc 2 O@C 2 (7892)–C 70 with reversible oxidative behavior and lower bandgap relative to that of Sc 2 S@ C 2 (7892)–C 70, demonstrating a typical example of unexplored OCF and underlining its cluster-dependent electronic properties.