Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states
2012 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 539, 222-228 p.Article in journal (Refereed) Published
X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as ground-state electronic/geometrical structures of two I-h-symmetry-breaking C-60 isomers (C2v- and C-s-symmetry, respectively) and their chlorinated species have been simulated at the density functional theory level. Effective changes in the electronic structure and simulated X-ray spectra have been observed after chlorination. Both spectra show strong isomer dependence, therefore the 'fingerprints' in the X-ray spectra provide a valuable way for isomer identification in further experimental and theoretical studies.
Place, publisher, year, edition, pages
2012. Vol. 539, 222-228 p.
WALES TRANSFORMATION; FULLERENES; ENERGY; STONE; BUCKMINSTERFULLERENE; APPROXIMATION; STABILITY; EXCHANGE; SPECTRA
IdentifiersURN: urn:nbn:se:kth:diva-99227DOI: 10.1016/j.cplett.2012.05.015ISI: 000305802600044ScopusID: 2-s2.0-84862656263OAI: oai:DiVA.org:kth-99227DiVA: diva2:541915
QC 201207262012-07-262012-07-232012-07-26Bibliographically approved