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

The properties of MX enes, 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 MX enes Ti 2 C and Ti 3 C 2 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 MX enes.