Identifying isomers of C-78 by means of x-ray spectroscopy
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 16Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2002. Vol. 65, no 16
c-13 nmr-spectra, electronic-structure, absorption spectra, c-2v symmetry, fullerenes, c-84, c-60, molecules, raman
IdentifiersURN: urn:nbn:se:kth:diva-21505DOI: 10.1103/PhysRevB.65.165402ISI: 000175325000105OAI: oai:DiVA.org:kth-21505DiVA: diva2:340203
QC 201005252010-08-102010-08-10Bibliographically approved