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Electronic properties of the C60 molecule doped with potassium

✍ Scribed by Daniel Östling; A. Rosén

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
404 KB
Volume
202
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of C& doped with K, where the K atom has been located inside or outside the cage. The results support our earlier calculations for endohedral KCso as well as those for endohedral and exohedral K& clusters, i.e. the 4s valence electron of K is transferred to tbe tlur LUMO, level of Cc_,,. Ionization energies evaluated in this work as well as in the earlier work, are found to be in good agreement with recently determined photoelectron spectra for K&, clusters in gas phase.

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