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Interlayer coupling in two-dimensional titanium carbide MXenes
Hu, T; Hu, MM; Li, ZJ; Zhang, H; Zhang, C; Wang, JY; Wang, XH; Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
2016-08-14
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号18期号:30页码:20256-20260
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.
部门归属[hu, tao ; hu, minmin ; li, zhaojin ; zhang, hui ; zhang, chao ; wang, jingyang ; wang, xiaohui] chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china ; [hu, tao ; li, zhaojin ; zhang, hui] univ chinese acad sci, beijing 100049, peoples r china ; [hu, minmin] univ sci & technol china, sch mat sci & engn, hefei 230026, peoples r china
学科领域Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助者Youth Innovation Promotion Association, the Chinese Academy of Sciences (CAS) [2011152]; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS [2016RP08]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/76306
专题中国科学院金属研究所
通讯作者Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
推荐引用方式
GB/T 7714
Hu, T,Hu, MM,Li, ZJ,et al. Interlayer coupling in two-dimensional titanium carbide MXenes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(30):20256-20260.
APA Hu, T.,Hu, MM.,Li, ZJ.,Zhang, H.,Zhang, C.,...&Wang, XH .(2016).Interlayer coupling in two-dimensional titanium carbide MXenes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(30),20256-20260.
MLA Hu, T,et al."Interlayer coupling in two-dimensional titanium carbide MXenes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.30(2016):20256-20260.
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