Extended Data Fig. 8: Spin-polarized DFT calculations of density of states of 13-unit long 2HPor-3ZGNR with one metalated AuPor unit on Au(111).

(a) Geometry optimized model of the 2HPor-3ZGNR with one AuPor unit on Au(111). Black, white, blue, red, and yellow balls represent carbon, hydrogen, nitrogen, the metalated Au, and surface Au atoms, respectively. (b) Calculated DOS (broadening: 0.05 eV) of the 2HPor-3ZGNR with one AuPor (grey shaded area) on Au(111). The projected orbitals on to the Au center in AuPor (green shaded area), the carbon backbone of the AuPor unit (marked by arrow in (a), blue line in DOS map) and the 2HPor unit (marked by arrow in (a), pink line in DOS map) are shown in the map. The Au state is located in the unoccupied region, indicating an electron donation to the ligand. (c) Simulated LDOS maps for the energies indicated by dashed lines in (b). The LDOS maps at −0.05 eV, 0.08 eV, and 0.2 eV were simulated with FWHM broadening of 0.02 eV, the rest using FWHM broadening of 0.2 eV (LDOS evaluated in a plane 3 Å above the ribbon). The same LDOS maps are also shown in Fig. 4(e).