Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy Groups

The properties of MXenes, a new group of quasi-2D d-metal carbide or nitride nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive to the presence of surface functional groups. Herein, the MXenes Ti2C and Ti3C2 functionalized by methoxy groups are considered by means of the density functional theory tight binding method. Their structural and electronic properties and relative stability are discussed in comparison with related and experimentally fabricated hydroxy derivatives of MXenes.