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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume119Issue:52Pages:12977-12984
AbstractStructure 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.
description.department[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
Funding OrganizationYouth Innovation Promotion Association; Chinese Academy of Sciences (CAS) [2011152]; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74698
Collection中国科学院金属研究所
Corresponding Authorwang@imr.ac.cn
Recommended Citation
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.
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