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Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4

✍ Scribed by Saunders, Victor; Chartier, Alain; D’Arco, Philippe; Dovesi, Roberto


Book ID
111689852
Publisher
The American Physical Society
Year
1999
Tongue
English
Weight
190 KB
Volume
60
Category
Article
ISSN
1098-0121

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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