Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 19, 195214- p.Article in journal (Refereed) Published
The shake-up transition energies of the carbon 1s photoelectron spectrum of metal-free phthalocyanine (H2Pc) have been calculated by means of time-dependent density functional theory, for which an equivalent core approximation is adopted. Model calculations for the C 1s shake-up states of benzene are in excellent agreement with the latest experimental results. The complex C 1s shake-up structures associated with the aromatic and pyrrole carbons in the phthalocyanine are computed, as well as their ionization potentials. They allow us to determine the origin of the anomalous intensity ratio between the pyrrole and benzene carbons in a high resolution C 1s photoelectron spectrum measured for a H2Pc film, as due to a benzene-related shake-up contribution, hidden under the pyrrole main intensity feature.
Place, publisher, year, edition, pages
2004. Vol. 70, no 19, 195214- p.
benzene, carbon, phthalocyanine, pyrrole, article, chemical structure, density functional theory, electron, film, ionization, mathematical analysis, theoretical model, X ray photoelectron spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-5931DOI: 10.1103/PhysRevB.70.195214ISI: 000225477800076ScopusID: 2-s2.0-19944432507OAI: oai:DiVA.org:kth-5931DiVA: diva2:10470
QC 20100914 QC 201109152005-09-052005-09-052011-09-15Bibliographically approved