Fig. 8.6. Contribution to the orientational potential in cubic close-packed C60 and alkali metal M^Q,, intercalation compounds. The orientational dependence is with respect to rotation of a single C^o anion through an angle y about a  axis, (a) Intermolecular Qo-Qo contribution including an atom-centered Lennard-Jones repulsive potential plus a Coulomb potential which is necessary to reproduce the orientational alignment in C^, itself, (b) Repulsive M-C60 interaction due to core orbital overlap with parameters chosen for K3C60. (c) Attractive M-Q,, interaction due to charge transfer with parameters chosen for Na2CM [8.108,123,124],
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