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Peak positions in the photoelectron spectra and the calculated densities of states associated with the band derived from the molecular HOMO of CuPc and ZnPc for the MePc metal interfaces relative to the Fermi energy. The two HOMO peaks for CuPc on Ag(111) refer to the spin-up and spin-down DOSs.
| CuPc | ZnPc | |||||
|---|---|---|---|---|---|---|
| ΕΗΟΜΟ,UPS/eV | ΕΗΟΜΟ,PBE/eV | ΕΗΟΜΟ,HSE/eV | ΕΗΟΜΟ,UPS/eV | ΕΗΟΜΟ,PBE/eV | ΕΗΟΜΟ,HSE/eV | |
| Au(111) | −0.81 | −0.78 | −0.91 | −0.78 | −0.74 | −0.91 |
| Ag(111) | −1.23 | −1.28 | −1.41/ −1.67 |
−1.20 | −1.26 | −1.54 |
