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Ionicity of the MC60 bond in M@C60 endohedral complexes

✍ Scribed by D. Tománek; Y.S. Li

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
234 KB
Volume
243
Category
Article
ISSN
0009-2614

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✦ Synopsis

The character of the bond between encapsulated atoms and the enclosing C6o shell in M@C6o endohedral complexes is revisited using the density functional formalism. Mulliken population analysis indicates that this bond is strongly ionic in the case of K@C6o , predominantly covalent in the case of O@C60, and has a mixed ionic and covalent character for Li@C60. In all these cases, van der Waals forces play only an insignificant role in the M-C60 interaction. The significant polarizability of the C60 shell lies at the origin of the energy gain upon an off-center displacement of the encapsulated alkali ions.

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