title: Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides.
abstract: 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.
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
authors.forename: Tao
authors.initials: T
authors.lastname: Hu
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
authors.forename: Minmin
authors.initials: M
authors.lastname: Hu
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
authors.forename: Zhaojin
authors.initials: Z
authors.lastname: Li
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Zhang
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.
authors.forename: Chao
authors.initials: C
authors.lastname: Zhang
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.
authors.forename: Jiemin
authors.initials: J
authors.lastname: Wang
authors.affiliation: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences , 72 Wenhua Road, Shenyang 110016, China.
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Wang