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Ab initio calculations of supramolecular complexes of fullerene C60with CdTe and CdS

✍ Scribed by Kvyatkovskii, O. E.; Zakharova, I. B.; Ziminov, V. M.


Book ID
125395030
Publisher
SP MAIK Nauka/Interperiodica
Year
2014
Tongue
English
Weight
992 KB
Volume
56
Category
Article
ISSN
1063-7834

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✍ Jan HruΕ‘Γ‘k; Helmut Schwarz πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 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