Identifying isomers of C-78 by means of x-ray spectroscopy

Arianna Bassan, Mats Nyberg, Yi Luo

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Abstract

X-ray photoelectron and absorption spectra of C-78 isomers have been generated using density functional theory with inclusion of the full core-hole potentials. Strong isomer dependence has been found in absorption, but not in the photoelectron spectra. C-78 isomers can be thought to be formed by inserting 18 carbon atoms into an opened C-60. We have shown how the different local arrangements of these 18 carbon atoms are responsible for the significant isomer dependence observed. Our calculated spectra are in excellent agreement with the experimental counterparts.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume65
Issue number16
Pages (from-to)165402
ISSN0163-1829
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • ELECTRONIC-STRUCTURE
  • C-13 NMR-SPECTRA
  • RAMAN
  • ABSORPTION SPECTRA
  • C-2V SYMMETRY
  • MOLECULES
  • C-60
  • C-84
  • FULLERENES

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