Institute of Advanced Chemistry of Catalonia

Disclosing Trendson C(1s) Core-Level Binding Energiesof MXene Flakes: Metal, Size and Edge Effects

Abstract The C(1s) core-level binding energies (CLBE) of realistic MXene finite systems were investigated using density functional theory (DFT). The ΔSCF approach was employed to explicitly account for final state effects. MXene flakes with M2CTx stoichiometry (M = Sc, Y, Ti, Zr,...