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Theoretical study of the near-edge Cu L x-ray absorption spectrum of copper phthalocyanine
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6308, no 8Article in journal (Refereed) Published
Abstract [en]

Copper tetraazaporphyrin is used as a model for copper phthalocyanine in theoretical simulations of the features observed at the Cu L-2,L-3 near-edge x-ray absorption spectra. Theoretical results obtained by a density-functional theory approach provided interpretations of the different features observed experimentally, including the so-called white line and the satellite structures, leading to the conclusion that the solid phase arrangement exerts no significant influence on the shape of the Cu L-2,L-3 copper molecular spectrum. The calculations show that the unoccupied 3d levels are essentially located in the plane (3d(x2y2)) of the molecule with a small contribution that has an out-of-plane 3d(z2-y2) and 3d(xz,yz) character. The angular dependence of the copper unoccupied electronic levels could be used to confirm the orientation of the copper tetraazaporphyrin on the substrates.

Place, publisher, year, edition, pages
2001. Vol. 6308, no 8
Keyword [en]
thin-films, metal phthalocyanines, spectroscopy, si(111)-7x7, si(001)-2x1, temperature, molecules, surfaces, xps, xas
URN: urn:nbn:se:kth:diva-20399ISI: 000167203500028OAI: diva2:339094
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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