Fig. 2. (a) STM image of GNR–Por hybrid 1(Zn)2 (Vs = 0.48 V, It = 450 pA) scale bar: 5 Å. (b) dI/dV spectra of 1(Zn)2. The red, green, blue, and black dI/dV spectra were acquired over the positions indicated by markers with corresponding colors in the STM image in (a). Grey dI/dV spectra are recorded over bare Au(111). In the spectra, the arrows highlight the most prominent resonant peaks of the molecule. (c) Energy levels of the molecular orbitals of 1(Zn)2 with two electrons being removed in gas phase, calculated by spin-polarized DFT. The energy levels are processed by Gaussian smearing to approximate the broadening of the molecular orbitals. The Fermi level is placed in the middle of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). The labels (L = LUMO; H = HOMO) mark the corresponding molecular orbitals, i.e., L+1 represents LUMO+1. (d) Constant-current differential conductance maps recorded at the energies of the four prominent peaks, together with the constant-height current map at −0.005 V giving the spatial distribution of the LDOS for the ZES. (e) The DFT-calculated LDOS maps of 1(Zn)2 at indicated molecular orbitals.
