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The properties of MXenes, a new group of quasi-two-dimensional d-metalcarbide or nitride nanomaterials derived by chemical exfoliation from the MAXphases, can be very sensitive to the presence of surface functional groups.Herein, the MXenes Ti2C and Ti3C2 functionalized by methoxy groups areconsidered by means of the density functional theory tight-binding method.Their structural, electronic properties, and relative stability are discussedin comparison with related and experimentally fabricated hydroxy derivatives ofMXenes.

Structural, electronic properties and stability of MXenes Ti2C and Ti3C2 functionalized by methoxy groups