期刊
INORGANIC CHEMISTRY
卷 59, 期 15, 页码 11020-11027出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.0c01512
关键词
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资金
- Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), the Ministry of Education
- NSFC [51772195]
- Six Talent Peaks project in Jiangsu Province [XCL-078]
- Charles University Centre of Advanced Materials/CUCAM [CZ.02.1.01/0.0/0.0/15_003/0000417]
- MetaCentrum [LM2010005]
- CERITSC [CZ.1.05/3.2.00/08.0144]
For endohedral metallofullerenes (EMFs), it has been well established that the cage shape and size should match those of the endohedral cluster. As a result, sufficient cluster-cage interaction can be achieved, which is essential for mutual stabilization. Nevertheless, how a small endohedral cluster nests in a giant fullerene has been less explored. Herein, we report a pair of large oxide-cluster fullerene (OCF) isomers, denoted as Ho2O@C-92-I and -II. Crystallographic studies reveal that major isomer-I possesses a D-3(85)-C-92 cage with a highly stretched Ho2O cluster inside, which contributes to achieving regular metal-cage contacts. Density functional theory (DFT) computations also reveal the predominant abundance of the D-3(85) isomer relative to the other two possible minor species including C-1(67) and C-2(64) isomers. Moreover, electrochemical (EC) studies verify that the isomers exhibit almost identical redox behaviors, indicating their similar cage structures. On the basis of the remarkable topological similarity of D-3(85) and C-1(67) isomers, isomer-II is likely to be Ho2O@C-1(67)-C-92, though it remains to be confirmed. Our studies thus provide new insights into the cage-cluster interplay and cage isomerization, both contributing to a better understanding of large EMFs.
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