Supplementary Material

Additional materials related to the DFT calculation results using GGA+U with Ueff = 0 eV and 3 eV for the NO- and CO-MnPc/Au(111) composites, the adsorption configurations for NO- and CO-MnPc/Au(111) composites, the detailed electronic structures of free MnPc, MnPc/Au(111), NO- and CO-MnPc/Au(111) composites, the electronic structures of MnPc/Ag(111), NO- and CO-MnPc/Ag(111) composites and the electronic structure of NH3-MnPc/Ag(111) composite.