Electronic structure of a vapor-deposited metal-free phthalocyanine thin film

• DOI: 10.1063/1.1924539
• Publication Date: 2005-06-08T23:11:23Z
• Authors: Y. Alfredsson; B. Brena; K. Nilson; J. Åhlund; L. Kjeldgaard; M. Nyberg; Y. Luo; N. Mårtensson; A. Sandell; C. Puglia; H. Siegbahn
• Keywords: X-ray absorption spectroscopy; Valence electron; XANES

The electronic structure of a vapor-sublimated thin film metal-free phthalocyanine (H2Pc) is studied experimentally and theoretically. An atom-specific picture the occupied unoccupied states obtained using x-ray-absorption spectroscopy (XAS), core- valence-level x-ray photoelectron (XPS), density-functional theory (DFT) calculations. DFT calculations allow for an identification contributions from individual nitrogen atoms to experimental N1s XAS valence XPS spectra. This comprehensive study relevant application such molecules in molecular electronics provides solid foundation identifying modifications induced by various substituent groups.