Raman spectroscopic investigations on molecular crystals: Pressure and temperature dependence of external phonons in naphthalene-<i>d</i>8 and anthracene-<i>d</i>1

Hafner, Wolfgang; Kiefer, W.

doi:10.1063/1.452734

Cited by 27 publications

(15 citation statements)

References 35 publications

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“…It is interesting that the wavenumbers of these modes also show a slight increase with temperature. It is clear that this self-anharmonic temperature contribution is maximum for the soft modes, as expected, but it is also fairly strong for the A 1 line at 458.6 cm 1 in GaPO 4 . The anisotropic elastic properties of the solids may be the cause of such effects, as suggested by Sherman.…”

Section: Table 4 Mode-grüneisen Parameters and Implicit And Explicitsupporting

confidence: 80%

“…The samples of GaPO 4 , AlPO 4 and SiO 2 provided through the courtesy of the LPMC (Université de Montpellier II) and of the LMCP (Université de Paris VI) were grown by the hydrothermal process. They were cut in the form of parallelepipeds, typically 4 ð 5 ð 6 mm, with their lengths along the z axis parallel to the optical threefold C 3 (c) axis.…”

Section: Methodsmentioning

confidence: 99%

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Anharmonicity of zone-centre optical phonons: Raman spectra of the isomorphous ?-quartz, berlinite and gallium phosphate in the temperature range 8-300 K

Ouillon

Pinan-Lucarré

Ranson

2000

J. Raman Spectrosc.

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The temperature dependence of the optical‐phonon wavenumbers and bandwidths in the isomorphous α‐quartz, berlinite (AlPO4) and gallium phosphate (GaPO4) was investigated by Raman scattering experiments in the temperature range 8–300 K. Combining these data with those from high‐pressure Raman scattering experiments (up to 20 GPa), we estimated the implicit (thermal volume expansion) and explicit (pure self‐anharmonic) temperature contribution to the temperature wavenumber shifts observed in isobaric experiments. In the framework of the Grüneisen approximation, the mode‐Grüneisen parameters of the A1 modes in GaPO4 are given. As expected, these results are similar to those previously reported for quartz and berlinite. In the temperature range 8–300 K, which is less than the α–β temperature of transition (Tα → β ≈ 850 K) of quartz and berlinite, the phonon population decay processes appear to be the main cause of phonon damping in the three materials. Copyright © 2000 John Wiley & Sons, Ltd.

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Section: Table 4 Mode-grüneisen Parameters and Implicit And Explicitsupporting

confidence: 80%

Section: Methodsmentioning

confidence: 99%

Anharmonicity of zone-centre optical phonons: Raman spectra of the isomorphous ?-quartz, berlinite and gallium phosphate in the temperature range 8-300 K

Ouillon

Pinan-Lucarré

Ranson

2000

J. Raman Spectrosc.

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“…2, we depict the pressure-induced phonon frequency change ratio. 35 This further confirms the reliability of the electronic structure calculations. Namely, the pressure makes the crystal more solid.…”

Section: B Pressure-dependent Mobilitysupporting

confidence: 75%

“…14,24,25 The model contains both the bandlike and the hopping terms, which has been shown to reproduce the experimental temperature-dependent mobilities of organic semiconductor naphthalene single crystal. Both lattice constants [27][28][29][30][31][32][33] and phonon frequencies 21,[34][35][36] have been found to be sensitive to temperature and pressure. 26͑a͒ On the other hand, several experiments have been carried out to investigate the pressure effects on charge transport.…”

Section: Effects Of Pressure and Temperature On The Carrier Transportmentioning

confidence: 99%

Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study

Wang

Shuai

2008

The Journal of Chemical Physics

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By employing density-functional theory coupled with Holstein-Peierls model, we investigate the pressure and temperature dependence of the hole and electron mobilities in naphthalene single crystal from atmospheric pressure up to 2.1 GPa (at room temperature) and from 5 to 296 K (at ambient pressure). It is found that the pressure reduces the electron-phonon coupling strength and enhances the mobilities. Importantly, we point out that only when temperature-dependent structure modifications are taken into account can one better describe the temperature-dependent transport behavior. Especially, the band to hopping crossover transition temperature for the electron transport in the c'-axis is calculated to be around 153 K, which is close to the experimental result of between 100 and 150 K. If this temperature-dependent structure modifications were neglected, the transition temperature would be only about 23 K, as previously obtained [L. J. Wang et al., J. Chem. Phys. 127, 044506 (2007)].

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“…The thermal expansion was measured for naphthalene [29] and anthracene [30] in a limited range of temperatures and an insufficient amount of data points. In addition, the coefficients of thermal expansion were measured in deuterated naphthalene and anthracene [31][32][33]. Deuterated naphthalene and anthracene are characterized by slightly lower, but very consistent thermal expansion compared to their Thermal expansion of coronene hydrogen-bearing analogs.…”

Section: Methodsmentioning

confidence: 99%

Thermal expansion of coronene C24H12 at 185–416 K

Litasov

Gavryushkin

Yunoshev

et al. 2014

J Therm Anal Calorim

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The coefficient of the thermal expansion of P2 1 /a coronene was measured using X-ray diffraction in the temperature range from 185 to 416 K. It increases with increasing temperature from 4.8 9 10 -5 K -1 at 185 K to 4.9 9 10 -4 K -1 at 416 K. At 298 K, a = 1.9 9 10 -4 K -1 . In the temperature interval between 298 and 416 K, the thermal expansion can be described by equation a = -6.66 9 10 -4 ? 2.72 9 10 -6 T ? 4.62 T -2 . Comparison with previous data indicates that the thermal expansion of PAHs decreases with an increasing amount of benzene rings in their structure.

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Raman spectroscopic investigations on molecular crystals: Pressure and temperature dependence of external phonons in naphthalene-d8 and anthracene-d1

Cited by 27 publications

References 35 publications

Anharmonicity of zone-centre optical phonons: Raman spectra of the isomorphous ?-quartz, berlinite and gallium phosphate in the temperature range 8-300 K

Anharmonicity of zone-centre optical phonons: Raman spectra of the isomorphous ?-quartz, berlinite and gallium phosphate in the temperature range 8-300 K

Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study

Thermal expansion of coronene C24H12 at 185–416 K

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