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

被引：219

作者：

Enyashin, Andrey N. ^{[1
]}

Ivanoyskii, Alexander L. ^{[1
]}

机构：

[1] Inst Solid State Chem UB RAS, Ekaterinburg 620990, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 26期

关键词：

TRANSITION-METAL CARBIDES; MAGNETIC-PROPERTIES; N=1; EXFOLIATION; NANORIBBONS; ADSORPTION; NANOSHEETS; TIN+1CN; ANODE; MOS2;

D O I：

10.1021/jp401820b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：13637 / 13643

页数：7

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