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Title
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Ab initio approach to superexchange interactions in alkali doped fullerides
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Author
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Abstract
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| The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
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Language
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English
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Source (journal)
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AIP conference proceedings / American Institute of Physics. - New York
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Source (book)
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18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA
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Publication
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New York
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2004
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ISBN
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0-7354-0204-3
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DOI
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10.1063/1.1812115
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Volume/pages
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723
(2004)
, p. 393-396
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ISI
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000224699400085
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Full text (Publisher's DOI)
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