title: Sc2O@C(3v)(8)-C82: A Missing Isomer of Sc2O@C82.
abstract: By introducing CO2 as the oxygen source during the arcing process, a new isomer of Sc2O@C82, Sc2O@C(3v)(8)-C82, previously investigated only by computational studies, was discovered and characterized by mass spectrometry, UV-vis-NIR absorption spectroscopy, cyclic voltammetry, (45)Sc NMR, density functional theory (DFT) calculations, and single-crystal X-ray diffraction. The crystallographic analysis unambiguously elucidated that the cage symmetry was assigned to C(3v)(8) and suggests that Sc2O cluster is disordered inside the cage. The comparative studies of crystallographic data further reveal that the Sc1-O-Sc2 angle is in the range of 131.0-148.9°, much larger than that of the Sc2S@C(3v)(8)-C82, demonstrating a significant flexibility of dimetallic clusters inside the cages. The electrochemical studies show that the electrochemical gap of Sc2O@C(3v)(8)-C82 is 1.71 eV, the largest among those of the oxide cluster fullerenes (OCFs) reported so far, well correlated with its rich abundance in the reaction mixture of OCF synthesis. Moreover, the comparative electrochemical studies suggest that both the dimetallic clusters and the cage structures have major influences on the electronic structures of the cluster fullerenes. Computational studies show that the cluster can rotate and change the Sc-O-Sc angle easily at rather low temperature.
authors: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University , Suzhou, Jiangsu 215123, China.
authors: Qiangqiang
authors: Q
authors: Tang
authors: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili , c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors: Laura
authors: L
authors: Abella
authors: College of Physics, Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University , Suzhou, Jiangsu 215006, China.
authors: Yajuan
authors: Y
authors: Hao
authors: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University , Suzhou, Jiangsu 215123, China.
authors: Xiaohong
authors: X
authors: Li
authors: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University , Suzhou, Jiangsu 215123, China.
authors: Yingbo
authors: Y
authors: Wan
authors: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili , c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors: Antonio
authors: A
authors: Rodríguez-Fortea
authors: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili , c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors: Josep M
authors: JM
authors: Poblet
authors: College of Physics, Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University , Suzhou, Jiangsu 215006, China.
authors: Lai
authors: L
authors: Feng
authors: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University , Suzhou, Jiangsu 215123, China.
authors: Ning
authors: N
authors: Chen