Adsorption of DNA nucleobases on single-layer TiC MXene and graphene: vdW-corrected DFT and NEGF studies.

We investigated the interaction of DNA nucleobases [adenine (A), guanine (G), thymine (T), and cytosine (C)] with single-layer TiC MXene using Van der Waals (vdW)-corrected density functional theory and non-equilibrium Green's function methods. All calculations were benchmarked against graphene. We showed that depending on the initial vertical height of a nucleobase above the TiC surface, two interaction mechanisms are possible, namely, physisorption and chemisorption.