Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides

IMR OpenIR

	Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides
	Hu, Tao; Hu, Minmin; Li, Zhaojin; Zhang, Hui; Zhang, Chao; Wang, Jiemin; Wang, Xiaohui; wang@imr.ac.cn
	2015
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
ISSN	1089-5639
卷号	119 期号:52 页码:12977-12984
摘要	Structure and vibrational dynamics of T-terminated titanium carbide monosheets Ti2CT2 (T = O, F, OH) are studied by means of first-principles calculations to understand their inherent relation. Terminations modulate the crystal structures through the redistribution of valence electron density among the atoms in the monosheets, particularly Ti atoms. Phonon partial density of states analysis shows a clear feature of collaborative vibration, which reflects the covalent nature of bonds in the monosheets. Two metrics of covalency and cophonicity proposed very recently are adopted to quantitatively correlate the vibrational properties with the electrostructural characteristics of the system. A remarkable positive correlation between the covalency and vibrational dynamics specified as Raman shifts and IR wavenumbers is found. The bond-specific covalency metrics depend on not only the identity of terminations but also the thickness of the two-dimensional titanium carbides. For example, in the case of Ti3C2T2 with increased thickness, red shift in Raman shifts and IR wavenumbers occurs as a result of the decrease in covalency.
部门归属	[hu, tao ; hu, minmin ; li, zhaojin ; zhang, hui ; zhang, chao ; wang, jiemin ; wang, xiaohui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [hu, tao ; hu, minmin ; li, zhaojin ; zhang, hui] univ chinese acad sci, beijing 100049, peoples r china
资助者	Youth Innovation Promotion Association; Chinese Academy of Sciences (CAS) [2011152]; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS
收录类别	sci
语种	英语
WOS记录号	WOS:000367705400008
引用统计	被引频次：46[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74698
专题	中国科学院金属研究所
通讯作者	wang@imr.ac.cn
推荐引用方式 GB/T 7714	Hu, Tao,Hu, Minmin,Li, Zhaojin,et al. Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(52):12977-12984.
APA	Hu, Tao.,Hu, Minmin.,Li, Zhaojin.,Zhang, Hui.,Zhang, Chao.,...&wang@imr.ac.cn.(2015).Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides.JOURNAL OF PHYSICAL CHEMISTRY A,119(52),12977-12984.
MLA	Hu, Tao,et al."Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides".JOURNAL OF PHYSICAL CHEMISTRY A 119.52(2015):12977-12984.