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Relativistic electronic structure calculations on endohedral Gd@C60, La@C60, Gd@C74, and La@C74

✍ Scribed by Lu, J.; Zhang, X.; Zhao, X.


Book ID
113035208
Publisher
Springer
Year
2000
Tongue
English
Weight
73 KB
Volume
70
Category
Article
ISSN
1432-0630

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✍ Jan Hrušák; Helmut Schwarz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged firllerene, Cg . A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C&I,) +Cg (DM) is calculated to be IE,,= 18.9 eV, this nu