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Orientation of Si phthalocyanine investigated by X‐ray absorption spectroscopy and molecular orbital calculation
Author(s) -
Sekiguchi Tetsuhiro,
Baba Yuji,
Shimoyama Iwao,
Honda Mitsunori,
Hirao Norie,
Narita Ayumi,
Deng Juzhi
Publication year - 2010
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.3543
Subject(s) - orientation (vector space) , phthalocyanine , absorption (acoustics) , spectroscopy , absorption spectroscopy , molecular orbital , materials science , chemistry , crystallography , analytical chemistry (journal) , molecular physics , photochemistry , optics , molecule , physics , nanotechnology , geometry , organic chemistry , mathematics , quantum mechanics
We have investigated the orientation effect of silicon phthalocyanine dichloride evaporated on the highly oriented pyrolytic graphite (HOPG) surfaces using linearly polarized synchrotron radiation. Polarization angular dependences of Si 1s and Cl 1s near‐edge X‐ray absorption fine structure (NEXAFS) spectra were observed and compared with theoretical calculations based on equivalent core (Z + 1) approximation using the Hartree‐Fock molecular orbital method. The calculated properties are in agreement with the experimental spectra in symmetry, intensity and energy position. The intensities for the lowest energy peaks observed at both Si and Cl edges are enhanced when X‐ray electric field vector (E) is perpendicular to the surface. We assigned these peaks to out‐of‐plane transition into σ z *(SiCl) final state orbital. We concluded that phthalocyanine plane is oriented parallel to the surface. Copyright © 2010 John Wiley & Sons, Ltd.