Figure 1: Photoemission spectrum of selected diamondoids: theory and experiment.
From: Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids
(a) Experimental PES (black curve, adamantane and urotropine from ref. 13, adamantane-urotropine-EXP and diamantane from ref. 14, diamantane-EXP recorded at room temperature) compared with the calculated spectral functions of the electronic QP levels (dotted columns). The different colours represent the different states labelled by their symmetry representation. The corresponding spectral functions (SFs) calculated at zero temperature (see ‘Methods’ section) are shown by the same colour code. The sum of the SFs is depicted as a dotted curve. (b) Experimental PES (black curve) compared with the broadened QP states (blue curves) and broadened SFs (red curve) where the broadening is calculated by Huang–Rhys (HR) method. The HR spectra are normalized to the area of the corresponding experimental PES and shifted by the zero-point energy difference of the ionized and neutral diamondoids that are 0.21, 0.16 and 0.05 eV for adamantane, diamantane and urotropine, respectively (see ref. 22). (c) Geometry of the structures considered with their point group symmetry.
