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Magic alkali-fullerene compound clusters of extreme thermal stability
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21.BEM is the total binding energy per metal atom. The clusters exhibited ionic bonding due to a charge transfer from the to the unoccupied molecular orbitals , covalent bonding between the and orbitals and metal-metal bonding between the Ba atoms . Also, the ’s did not retain icosahedral symmetry in the optimized clusters . and were found to be small, and a systematic trend could not be observed. In a latter publication it will be shown that the GFM/BEM give a means to globally compare the fragmentation energies of the clusters.
22.L. Gagliardi, J. Am. Chem. Soc. 124, 8757 (2002).
23.GFM is the Gibbs free energy change per metal atom for the cluster formation and is calculated by , where T is the temperature, and and SM are the change in the finite temperature enthalpy correction and in the entropy per metal atom for the reaction: .
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