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Electronic structure of predicted endohedral fullerenes An@C40 (An=Th–Md)

✍ Scribed by Ryzhkov, Mikhail V.; Delley, Bernard


Book ID
120580861
Publisher
Elsevier
Year
2013
Tongue
English
Weight
694 KB
Volume
1013
Category
Article
ISSN
2210-271X

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Electronic structure of endohedral Y@C82
✍ Joachim Schulte; Michael C. Böhm; Klaus-Peter Dinse 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 571 KB

Parts of the potential energy surface of endohedral Y@C82 have been studied in a three-dimensional configuration space confined to the spatial degrees of freedom of Y. The optimized position of the endohedral atom is strongly off-center and corresponds to a pyracylene topology with Y located above a