Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy Groups
Year: 2013
Type: article
Abstract: 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.
DOI: 10.1021/jp401820b
Institution: Institute of Solid State Chemistry
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2314400204