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Mapping the Metal Positions inside Spherical C 80 Cages: Crystallographic and Theoretical Studies of Ce 2 @ D 5 h -C 80 and Ce 2 @ I h -C 80

✍ Scribed by Feng, Lai; Suzuki, Mitsuaki; Mizorogi, Naomi; Lu, Xing; Yamada, Michio; Akasaka, Takeshi; Nagase, Shigeru


Book ID
118754199
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
676 KB
Volume
19
Category
Article
ISSN
0947-6539

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The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge