Figure 4: Temperature-dependent angle-resolved photoemission data of PTCDA/Ag(110).
From: Substrate-mediated band-dispersion of adsorbate molecular states
(a) Energy dispersion curves recorded at temperatures of 300 K (top), 45 K (middle) and 10 K (bottom) at k=1.45 Å−1. The intensity maxima of the LUMO and HOMO are indicated to highlight the shift in energy. (b) LUMO binding energy (black data points) and experimental LUMO band width (red data points) plotted against temperature. (c) Molecule-projected density of states (pDOS) for a PTCDA layer adsorbed on a Ag(110) slab at vertical distances of ±0.10 Å around the density functional theory (DFT) calculation-minimum position. (d) Calculated LUMO binding energy (black curve) for different substrate lattice constant a and band width of the LUMO (red curves) plotted against vertical bonding distance around the DFT-minimum.
