The growth of a large GdPO4 crystal guided by theoretical simulation and the study of its phonon properties

2021 ◽  
Vol 23 (39) ◽  
pp. 22515-22525
Author(s):  
Zhongmin Yang ◽  
Xinghong Gong ◽  
Yujin Chen ◽  
Jianhua Huang ◽  
Yanfu Lin ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Theoretical Calculations ◽  
Temperature Dependent ◽  
Large Crystal ◽  
Theoretical Simulation ◽  
New Formula ◽  
Phonon Properties

A record size large crystal of GdPO4 was successfully grown aided by theoretical calculations. A new formula was introduced to study the temperature-dependent Raman spectra, which revealed weak phonon–phonon interactions of GdPO4 up to 803 K.

The split-up of G band and 2D band in temperature-dependent Raman spectra of suspended graphene

2021 ◽  
Vol 139 ◽  
pp. 106960 ◽  
Author(s):  
Yi Liu ◽  
Yafang Shi ◽  
Wenguang Zhou ◽  
Wei Shi ◽  
Wei Dang ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Temperature Dependent ◽  
Suspended Graphene

CONFORMATIONAL EQUILIBRIA IN OPEN-CHAIN α,β-UNSATURATED KETONES

1961 ◽  
Vol 39 (11) ◽  
pp. 2225-2235 ◽  
Author(s):  
K. Noack ◽  
R. Norman Jones
Keyword(s):  
Raman Spectra ◽  
Equilibrium Mixture ◽  
Infrared And Raman Spectra ◽  
Temperature Dependent ◽  
Trans Form ◽  
Open Chain ◽  
Unsaturated Ketones ◽  
Conformational Isomers ◽  
Alkyl Substitution ◽  
Conformational Equilibria

The infrared and Raman spectra of trans-Δ3-penten-2-one have been measured over the temperature range +30° to −75° and +85° to +5° respectively. The temperature-dependent changes observed in the spectra indicate that this ketone exists as an equilibrium mixture of s-cis and s-trans conformational isomers in the liquid state. The s-trans form is the more stable and is present exclusively in the crystalline solid.Similar measurements have been carried out on Δ3-buten-2-one. The infrared and Raman spectra of this ketone also exhibit temperature effects that can be explained by a similar equilibrium, though the evidence is not as conclusive as for trans-Δ3-penten-2-one.The influence of alkyl substitution at the α- and β-carbon atoms on the relative stability of the s-cis and s-trans forms of α,β-unsaturated ketones is discussed.

Spectroelectrochemical Raman Study of two α,α'-End Capped Sexithiophenes: The Effect of the Introduction of a Polarisable Sulfur Atom in the Side Chain

2000 ◽  
Vol 660 ◽  
Author(s):  
J. Casado ◽  
H. E. Katz ◽  
V. Hernández ◽  
J.T. López Navarrete
Keyword(s):  
Raman Spectra ◽  
Sulfur Atom ◽  
Theoretical Calculations ◽  
Side Chain ◽  
Atomic Charges ◽  
Raman Study ◽  
Ft Raman

ABSTRACTIn this paper, the vibrational FT-Raman spectra obtained at different anodic potentials chosen in the oxidation and reduction branches of the voltamperometric waves of two α,α'-sexithiophenes end capped with n-hexyl and n-thiohexyl groups are investigated. In order to analyze the evolution of the atomic charges and bonth lengths on going from the neutral to the doped species some theoretical calculations have been carried out.

Theoretical calculations of electronic Raman effects of the NO and O2 molecules

1970 ◽  
Vol 48 (14) ◽  
pp. 1664-1674 ◽  
Author(s):  
D. W. Lepard
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Theoretical Calculations ◽  
Diatomic Molecules ◽  
Wave Functions ◽  
Rotational Structure ◽  
Intermediate Case ◽  
First Time

This paper presents a method for calculating the relative intensities and Raman shifts of the rotational structure in electronic Raman spectra of diatomic molecules. The method is exact in the sense that the wave functions used for the calculations may belong to any intermediate case of Hund's coupling schemes. Using this method, theoretical calculations of the pure rotational and electronic Raman spectrum of NO, and the pure rotational Raman spectrum of O2, are presented. Although a calculated stick spectrum for NO was previously shown by Fast et al., the details of this calculation are given here for the first time.

Temperature dependent Raman spectra of the ordered and disordered phases of Ag2HgI4 and Cu2HgI4

1977 ◽  
Vol 67 (7) ◽  
pp. 3189-3193 ◽  
Author(s):  
D. R. Greig ◽  
G. C. Joy ◽  
D. F. Shriver
Keyword(s):  
Raman Spectra ◽  
Temperature Dependent

Theoretical simulation of ionic transport through a transmembrane channel

1983 ◽  
Vol 61 (8) ◽  
pp. 856-859 ◽  
Author(s):  
Serafin Fraga ◽  
S. H. M. Nilar
Keyword(s):  
Ionic Conduction ◽  
Theoretical Calculations ◽  
Ionic Transport ◽  
Gramicidin A ◽  
Potential Energy Profile ◽  
Theoretical Simulation ◽  
Site Model ◽  
Transmembrane Channel ◽  
Pore Closure ◽  
Terminal Chain

The two-site model of Urry for the ionic conduction through a gramicidin A channel has been confirmed by theoretical calculations, using a method developed at this laboratory, which yields the potential energy profile of the ion along the channel. Preliminary results show that the pore closure could start with the spatial rearrangement of the —HN—CH3 terminal chain under the influence of the ion already in the channel.

Temperature-Dependent Ambipolar Charge Carrier Mobility in Large-Crystal Hybrid Halide Perovskite Thin Films

2019 ◽  
Vol 11 (23) ◽  
pp. 20838-20844 ◽  
Author(s):  
Alexander Biewald ◽  
Nadja Giesbrecht ◽  
Thomas Bein ◽  
Pablo Docampo ◽  
Achim Hartschuh ◽  
...  
Keyword(s):  
Thin Films ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Temperature Dependent ◽  
Large Crystal ◽  
Halide Perovskite

Temperature-dependent absorption lines observation in Raman spectra of SmFe3 (BO3 )4 ferroborate

2018 ◽  
Vol 49 (10) ◽  
pp. 1732-1735 ◽  
Author(s):  
Evgeniya Moshkina ◽  
Irina Gudim ◽  
Vladislav Temerov ◽  
Alexander Krylov
Keyword(s):  
Raman Spectra ◽  
Absorption Lines ◽  
Temperature Dependent ◽  
Dependent Absorption

scholarly journals Temperature-Dependent Raman Spectroscopic Study of the Double Molybdate KBi(MoO4)2

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5453
Author(s):  
Min Wang ◽  
Changhao Wang ◽  
Jian Wang ◽  
Liming Lu ◽  
Xiaoye Gong ◽  
...  
Keyword(s):  
High Temperature ◽  
Raman Spectra ◽  
Monoclinic Phase ◽  
Raman Band ◽  
Vibrational Modes ◽  
Temperature Dependent ◽  
Raman Spectroscopic ◽  
Thermal Stability Of ◽  
Good Agreement

In situ high-temperature Raman spectra of polycrystalline KBi(MoO4)2 were recorded from room temperature to 1073 K. Thermal stability of the monoclinic KBi(MoO4)2 was examined by temperature-dependent XRD. The monoclinic phase transformed into the scheelite tetragonal structure at 833 K, and then to the monoclinic phase at 773 K. Quantum chemistry ab initio calculation was performed to simulate the Raman spectra of the structure of KBi(MoO4)2 high-temperature melt. The experimental Raman band at 1023 K was deconvoluted into seven Gaussian peaks, and the calculated results were in good agreement with the experimental data. Therefore, the vibrational modes of Raman peaks of molten KBi(MoO4)2 were assigned. It was confirmed that the isolated structure of [Bi(MoO4)2]− monomer, consisting of Mo6+ centers and Bi3+ sub-centers connected by edge-sharing, mainly exists in the melt of KBi(MoO4)2.

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