Photoelectron spectra of phthalocyanine thin films: A valence band theoretical interpretation
- Universitat de Valencia, Burjassot (Spain)
- Universite de Mons-Hainaut, Mons (Belgium)
A theoretical investigation of the photoelectron valence band spectra of metal-free phthalocyanine (H{sub 2}Pc) thin films is performed using the nonempirical valence effective Hamiltonian (VEH) quantum-chemical method. The results of the VEH band structure calculations are presented in the form of theoretical UPS and XPS simulations and are analyzed by comparison to the electronic structure of the H{sub 2}Pc molecule. The theoretical spectra are found to be fully consistent with experimental solid-state synchrotron (hv = 100 eV) and XPS spectra. An excellent quantitative agreement between theory and experiment is achieved when comparing the energies of the main peaks. A detailed interpretation of all the photoemission bands constituting the experimental spectra is reported in the light of the VEH predictions. 73 refs., 4 figs., 2 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 457061
- Journal Information:
- Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 22 Vol. 114; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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