Core-hole effects in x-ray-absorption spectra of fullerenes

Citation
M. Nyberg et al., Core-hole effects in x-ray-absorption spectra of fullerenes, PHYS REV B, 60(11), 1999, pp. 7956-7960
Citations number
33
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
11
Year of publication
1999
Pages
7956 - 7960
Database
ISI
SICI code
0163-1829(19990915)60:11<7956:CEIXSO>2.0.ZU;2-C
Abstract
Near-edge x-ray-absorption fine-structure spectra of two fullerenes, C-60 a nd C-70, have been simulated by means of density-functional theory techniqu es using ground-state Kohn-Sham orbitals, transition state potentials, or f ull core-hole potentials. The very good experimental agreement obtained whe n the full core hole explicitly is taken into account gives an indication o f significant excitonic effects for the x-ray-absorption spectra of fullere nes. [S0163-1829(99)01935-9].