High Pressure Vibrational Properties of WS<sub>2</sub> Nanotubes

O’Neal, Kenneth; Cherian, Judy G.; Zak, Alla; Tenne, Reshef; Liu, Z.; Musfeldt, J. L.

doi:10.1021/acs.nanolett.5b03996

Cited by 41 publications

(33 citation statements)

References 68 publications

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“…To further understand the mode stiffness, we also performed quantitate analysis by calculating the Grüneisen parameters 25 of a vibration mode, γ, which is defines as γ =−(∂ln ω /∂ln V )=( ωχ T ) −1 (∂ ω /∂ P ), where ω is the frequency of the specific mode of interest, V is the volume, P is the pressure and χ T =− V −1 (∂ V /∂ P) is the isothermal compressibility. In our case, the isothermal compressibility χ T is replaced as − c −1 (∂ c /∂ P ) since our interested modes are along the c axis.…”

Section: Resultsmentioning

confidence: 99%

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Torun

Şahin

et al. 2016

Nat Commun

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Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretically. Unlike other two-dimensional systems, the Raman active peaks of TiS3 have only out-of-plane vibrational modes, and interestingly some of these vibrations involve unique rigid-chain vibrations and S–S molecular oscillations. High-pressure Raman studies further reveal that the AgS–S S-S molecular mode has an unconventional negative pressure dependence, whereas other peaks stiffen as anticipated. Various vibrational modes are doubly degenerate at ambient pressure, but the degeneracy is lifted at high pressures. These results establish the unusual vibrational properties of TiS3 with strong in-plane anisotropy, and may have relevance to understanding of vibrational properties in other anisotropic two-dimensional material systems.

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Section: Resultsmentioning

confidence: 99%

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Torun

Şahin

et al. 2016

Nat Commun

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“…Let us compare numerical values of phonon frequencies found in other calculations . The lattice dynamics of MS 2 SWNTs with diameters D lower than 4 nm is studied by Damnjanović et al within a harmonic approximation.…”

Section: Phonon Calculations On Mos2‐based Achiral Nanotubesmentioning

confidence: 94%

“…Among the numerous experimental and theoretical studies on the TMD NTs properties, the infrared (IR), and Raman (R) spectra investigations are few . The analysis of these spectra requires the symmetry classification of NTs vibrational modes which are infrared and Raman active.…”

Section: Introductionmentioning

confidence: 99%

Infrared and Raman active vibrational modes in MoS₂‐based nanotubes: Symmetry analysis and first‐principles calculations

Ėvarestov

Bandura

2018

J Comput Chem

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The possibility to use the axial point group dynamical representations for the infrared and Raman active modes classification in nanotubes is analyzed. The method proposed allows one to obtain the results of phonon symmetry analysis for nanotubes in Mulliken designations, which are traditional for molecules and crystallographic point groups. The approach suggested is applied to the phonon symmetry analysis in the single-wall carbon and MoS 2 -based nanotubes. First-principles calculations of phonons in a bulk MoS 2 crystal and a monolayer S-Mo-S are made. The results obtained are in reasonable agreement with the existing experimental data and other published results. The first-principles calculations of the phonon frequencies for armchair and zigzag MoS 2 nanotubes are performed for the first time. It is shown that the number of infrared and Raman active modes becomes fixed starting from the relatively small nanotube diameters. The correlation of the phonon modes of MoS 2 nanotubes with diameters up to 3.64 nm with phonon modes of the S-Mo-S monolayer is analyzed. It is demonstrated that the interpretation of the nature of nanotube A-type modes in the crystallographic factorization of the line group L = TF is the same as for m = 0 modes in the "polymer type" factorization L = ZP where P is the subgroup of the isogonal point group F, T is the translation subgroup of line group and the cyclic group Z includes the one-dimensional translations and the rotations around the screw axes or the reflections in the glide planes.The NT diameter D (nm) is given before and after (in parenthesis) the geometry optimization. N at and N s are the numbers of atoms in the unit cell and symmetry operations, respectively. The mode frequencies are given in cm −1 . . The modes with zero frequency are acoustic translational A u and twisting A g .[a] Modes A u are IR-active; modes A g are R-active.

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“…New studies shed light on the mechanical stability of nanotubes and fullerene-like nanoparticles under stationary or transient loads. In one such study, 147 synchrotron-based pressuredependent infrared and Raman spectroscopies of WS 2 nanotubes were carried out using a diamond anvil cell. All the vibrational modes displayed similar hardening trends with ascending pressure except for the Raman-active A 1g breathing mode which exhibited almost twice as large Grüneisen parameter, i.e.…”

Section: Tribological Characterizationmentioning

confidence: 99%

An overview of the recent advances in inorganic nanotubes

2019

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High Pressure Vibrational Properties of WS₂ Nanotubes

Cited by 41 publications

References 68 publications

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Infrared and Raman active vibrational modes in MoS₂‐based nanotubes: Symmetry analysis and first‐principles calculations

An overview of the recent advances in inorganic nanotubes

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High Pressure Vibrational Properties of WS2 Nanotubes

Cited by 41 publications

References 68 publications

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3

Infrared and Raman active vibrational modes in MoS2‐based nanotubes: Symmetry analysis and first‐principles calculations

An overview of the recent advances in inorganic nanotubes

Contact Info

Product

Resources

About

High Pressure Vibrational Properties of WS₂ Nanotubes

Infrared and Raman active vibrational modes in MoS₂‐based nanotubes: Symmetry analysis and first‐principles calculations