Spectral identification of fullerene C82 isomers
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 16, 164314-1-164314-8 p.Article in journal (Refereed) Published
Ultraviolet photoelectron spectra (UPS) of C-82 isomers have been calculated using hybrid density functional theory in combination with the Gelius model [Proceedings of the International Conference on Electron spectroscopy, edited by D. A. Shirley (North-Holland, Amsterdam, 1972), p. 311; J. Electron Spectrosc. Relat. Phenom. 5, 985 (1974)]. The calculated UPS spectra are found to be isomer dependent and in good agreement with the experimental counterparts. Near-edge x-ray absorption fine structure (NEXAFS), x-ray photoelectron spectroscopy (XPS), x-ray emission spectroscopy, and the resonant inelastic x-ray scattering (RIXS) spectra of three important isomers [3(C-2), 6(C-s), and 9(C-2v)] have also been simulated. Strong isomer dependence has also been found for NEXAFS, XPS, and RIXS spectra.
Place, publisher, year, edition, pages
2007. Vol. 127, no 16, 164314-1-164314-8 p.
Computer simulation; Density functional theory; Isomers; Ultraviolet photoelectron spectroscopy; X ray absorption near edge structure spectroscopy; X ray scattering; Gelius model; Resonant inelastic x-ray scattering (RIXS); X ray emission spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-8342DOI: 10.1063/1.2800028ISI: 000250589400035ScopusID: 2-s2.0-36049002760OAI: oai:DiVA.org:kth-8342DiVA: diva2:13636
QC 201007262008-05-062008-05-062010-07-26Bibliographically approved