Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study

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	Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study
	T.; Wang Hu, J. M.; Zhang, H.; Li, Z. J.; Hu, M. M.; Wang, X. H.
	2015
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	17 期号:15 页码:9997-10003
摘要	We present a comparative study on the static and dynamical properties of bare Ti3C2 and T-terminated Ti3C2T2 (T = O, F, OH) monosheets using density functional theory calculations. First, the crystal structures are optimized to be of trigonal configurations (P (3) over bar m1), which are thermodynamically and dynamically stable. It is demonstrated that the terminations modulate the crystal structures through valence electron density redistribution of the atoms, particularly surface Ti (Ti2) in the monosheets. Second, lattice dynamical properties including phonon dispersion and partial density of states (PDOS) are investigated. Phonon PDOS analysis shows a clear collaborative feature in the vibrations, reflecting the covalent nature of corresponding bonds in the monosheets. In the bare Ti3C2 monosheet, there is a phonon band gap between 400 and 500 cm(-1), while it disappears in Ti3C2O2 and Ti3C2(OH)(2) as the vibrations associated with the terminal atoms (O and OH) bridge the gap. Third, both Raman (E-g and A(1g)) and infrared-active (E-u and A(2u)) vibrational modes are predicted and conclusively assigned. A comparative study indicates that the terminal atoms remarkably influence the vibrational frequencies. Generally, the terminal atoms weaken the vibrations in which surface Ti atoms are involved while strengthening the out-of-plane vibration of C atoms. Temperature-dependent micro Raman measurements agree with the theoretical prediction if the complexity in the experimentally obtained lamellae for the Raman study is taken into account.
部门归属	[hu, tao ; wang, jiemin ; zhang, hui ; li, zhaojin ; hu, minmin ; wang, xiaohui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [zhang, hui ; li, zhaojin ; hu, minmin] univ chinese acad sci, beijing 100049, peoples r china. ; wang, xh (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china. ; wang@imr.ac.cn
关键词	Transition-metal Carbides 2-dimensional Titanium Carbide High Volumetric Capacitance Li-ion Batteries Electronic-properties Max Phases Relative Stability 1st Principles Ti3alc2 Mxene
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73821
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T.,Wang Hu, J. M.,Zhang, H.,et al. Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study[J]. Physical Chemistry Chemical Physics,2015,17(15):9997-10003.
APA	T.,Wang Hu, J. M.,Zhang, H.,Li, Z. J.,Hu, M. M.,&Wang, X. H..(2015).Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study.Physical Chemistry Chemical Physics,17(15),9997-10003.
MLA	T.,et al."Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study".Physical Chemistry Chemical Physics 17.15(2015):9997-10003.