摘要：This paper uses the properties of a Na+ atom enclosed within a C24 cage, denoted Na+@C24, as a vehicle tocharacterise bonding characteristics of the endohedral complex. The endothermicity of the formation of Na+@C24 isnot a result of instabilities incurred in the interaction of Na+ with the C atoms of the cage to which it is bonded, in fact,such interactions are stabilising in terms of the atomic energies and in the surface virials. The loss of electron in thecage frame, due to the introduction of Na+ ion, makes C-C bonding in cage unstable, which results in the instability ofNa+@C24 relative to an externally-bound Na+ in the C24+ Na+ system.
关键词：C24 ; Endohedral complex ; Caged atom ; Atoms in Molecules
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