Interlayer coupling in two-dimensional titanium carbide MXenes

被引：143

作者：

Hu, Tao ^{[1
,2
]}

Hu, Minmin ^{[1
,3
]}

Li, Zhaojin ^{[1
,2
]}

Zhang, Hui ^{[1
,2
]}

Zhang, Chao ^{[1
]}

Wang, Jingyang ^{[1
]}

Wang, Xiaohui ^{[1
]}

机构：

[1] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China

[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

[3] Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei 230026, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 30期

关键词：

GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURE; HYDROGEN-BOND; SOLIDS; CLEAVAGE; EXCHANGE; ENERGY;

D O I：

10.1039/c6cp01699e

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：

Success in the exfoliation of the stacked T-functionalized titanium carbide MXenes Tin+1CnT2 (T = OH, O, and F) would potentially extend their application scope, which requires an understanding of the nature of interlayer coupling. Here, we report for the first time the intrinsic interlayer coupling in pristine MXenes on the basis of first-principles calculations by taking long-range interaction into account. It is demonstrated that the functional terminations (OH, O, and F) weaken the interlayer coupling as compared with the bare counterparts, whereas the coupling is significantly stronger than van der Waals bonding as specified by the fact that the binding energies of stacked Tin+1CnT2 are 2-6 times those of well-known graphite and MoS2 with weak interlayer coupling. With binding energies in the range of 1-3.3 J m(-2), the successful exfoliation of stacked Tin+1CnT2 into monolayers invariably requires further weakening of the interlayer coupling.

引用

页码：20256 / 20260

页数：5

共 37 条

[1] CRYSTAL-STRUCTURE OF THE HIGH-PRESSURE PHASE OF SOLID CO2 [J].