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Quantum-chemical modeling of endohedral derivatives of buckminsterfullerenes Gd@C60(CHR)2and Gd@C80(CHR)2

✍ Scribed by E. A. Dikusar; V. M. Zelenkovskii; V. I. Potkin; A. A. Yudzin

Publisher: Springer
Year: 2010
Tongue: English
Weight: 172 KB
Volume: 46
Category: Article
ISSN: 0040-5760
DOI: 10.1007/s11237-010-9142-1

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## Abstract An extensive study of the redox properties of metal nitride endohedral fullerenes (MNEFs) based on DFT computational calculations has been performed. The electronic structure of the singly oxidized and reduced MNEFs has been thoroughly analyzed and the first anodic and cathodic potentia