Miquel Allés

Disclosing Trends on C(1s) Core-Level Binding Energies of MXene Flakes: Metal, Size and Edge Effects

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 M2CT x stoichiometry (M = Sc, Y, Ti, Zr, Hf, V, Nb, and Ta, where T x denotes surface te...