Electronic structure of pure and K-doped C60 clusters

✍ Scribed by J. Guo; D.E. Ellis; D.J. Lam

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 446 KB
• Volume: 184
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)80011-l

✦ Synopsis

The electronic structure of a CeO cluster, the soccer ball-shaped structure determined from the recent X-ray study by Hawkins et al., and of its endohedral complex KCGo were calculated using the self-consistent-field discrete variational (DV) method in the local density theoretical framework. The calculated C6u cluster energy levels were found in excellent agreement with the recent Xray photoemission spectra (XPS) of Weaver et al. The ionization potential and electron affinity calculated usmg the transition state method are in good agreement with the experimental data. It was found that electronic structure of the endohedral complex K&h cluster is the same as the C,, except that K donates one electron into the lowest unoccupied molecular orbital of C,,. The electronic charge density of C,, was found to lie within a spherical shell of 18.0 au thickness surroundmg the C nuclei. A cage of ~2.0 au radius at the center of the C6" cluster was found nearly free ofelectrons (p<c IO-' e/a:). The 29 eV plasma energy loss calculated approximately from the dielectric function of Cbo explains the broad satellite feature seen ~28 eV to the higher enerR side from the C Is core line in the XPS experiment.