Publication
Title
Ab initio approach to superexchange interactions in alkali doped fullerides $AC_{60}$
Author
Abstract
 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.
Language
English
Source (journal)
AIP conference proceedings / American Institute of Physics. - New York
Source (book)
18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA
Publication
New York : 2004
ISBN
0-7354-0204-3
Volume/pages
723(2004), p. 393-396
ISI
000224699400085
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address