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

Mats Nyberg, Yi Luo, Luciano Triguero, Lars G. M. Pettersson, and Hans Ågren
Phys. Rev. B 60, 7956 – Published 15 September 1999
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Abstract

Near-edge x-ray-absorption fine-structure spectra of two fullerenes, C60 and C70, have been simulated by means of density-functional theory techniques using ground-state Kohn-Sham orbitals, transition state potentials, or full core-hole potentials. The very good experimental agreement obtained when the full core hole explicitly is taken into account gives an indication of significant excitonic effects for the x-ray-absorption spectra of fullerenes.

  • Received 22 April 1999

DOI:https://doi.org/10.1103/PhysRevB.60.7956

©1999 American Physical Society

Authors & Affiliations

Mats Nyberg, Yi Luo, Luciano Triguero, and Lars G. M. Pettersson

  • Department of Physics, University of Stockholm, P.O. Box 6730, S-113 85 Stockholm, Sweden

Hans Ågren

  • Department of Chemistry, Royal Institute of Technology, S-10044 Stockholm, Sweden

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Issue

Vol. 60, Iss. 11 — 15 September 1999

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