Figure 4: Modelling the XAS Spectral Signatures of Graphene and Doped Graphene.
From: Imaging local electronic corrugations and doped regions in graphene
Ab-initio FCH-XAS calculations of a single layer of carbon atoms (200-atom periodic cell) depicted at magic incidence (54.7°) for ease of comparison with NEXAFS data. (a) Calculated C K-edge spectrum of a periodic pristine sheet, the energy has been calibrated to the sharp π*NEXAFS feature. The inset has no discernible features in the pre-edge energy region. (b) Delocalized ionizations of the 200-atom sheet, where spectra A-C (−3, −2, −1) and E-F (+1, +2, +3) are charged surfaces and spectrum D is neutral; charges (−1, −2, −3) are in units of e. 10% of the ionized spectra are summed with 90% of the neutral spectra to represent a 10% dopant level.
