A theoretical investigation of the photoelectron valence band spectra of metal-free phthalocyanine (H2Pc) 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 H2Pc molecule. The theoretical spectra are found to be fully consistent with experimental solid-state synchrotron (hν = 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.
ASJC Scopus subject areas
- General Chemistry
- Colloid and Surface Chemistry