scholarly journals Stability of Ar(H2)2 to 358 GPa

2017 ◽  
Vol 114 (14) ◽  
pp. 3596-3600 ◽  
Author(s):  
Cheng Ji ◽  
Alexander F. Goncharov ◽  
Vivekanand Shukla ◽  
Naresh K. Jena ◽  
Dmitry Popov ◽  
...  
Keyword(s):  
Density Functional ◽  
Equations Of State ◽  
External Pressure ◽  
Ultrahigh Pressure ◽  
Optical Absorption Spectroscopy ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Impurity Atoms ◽  
The Density Functional Theory ◽  
Ordering Transition

“Chemical precompression” through introducing impurity atoms into hydrogen has been proposed as a method to facilitate metallization of hydrogen under external pressure. Here we selected Ar(H2)2, a hydrogen-rich compound with molecular hydrogen, to explore the effect of “doping” on the intermolecular interaction of H2 molecules and metallization at ultrahigh pressure. Ar(H2)2 was studied experimentally by synchrotron X-ray diffraction to 265 GPa, by Raman and optical absorption spectroscopy to 358 GPa, and theoretically using the density-functional theory. Our measurements of the optical bandgap and the vibron frequency show that Ar(H2)2 retains 2-eV bandgap and H2 molecular units up to 358 GPa. This is attributed to reduced intermolecular interactions between H2 molecules in Ar(H2)2 compared with that in solid H2. A splitting of the molecular vibron mode above 216 GPa suggests an orientational ordering transition, which is not accompanied by a change in lattice symmetry. The experimental and theoretical equations of state of Ar(H2)2 provide direct insight into the structure and bonding of this hydrogen-rich system, suggesting a negative chemical pressure on H2 molecules brought about by doping of Ar.

scholarly journals Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
J. Lütgert ◽  
J. Vorberger ◽  
N. J. Hartley ◽  
K. Voigt ◽  
M. Rödel ◽  
...  
Keyword(s):  
Equation Of State ◽  
Polyethylene Terephthalate ◽  
Density Functional ◽  
Equations Of State ◽  
Md Simulations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Shock Hugoniot ◽  
Highly Correlated

AbstractWe present structure and equation of state (EOS) measurements of biaxially orientated polyethylene terephthalate (PET, $$({\hbox {C}}_{10} {\hbox {H}}_8 {\hbox {O}}_4)_n$$ ( C 10 H 8 O 4 ) n , also called mylar) shock-compressed to ($$155 \pm 20$$ 155 ± 20 ) GPa and ($$6000 \pm 1000$$ 6000 ± 1000 ) K using in situ X-ray diffraction, Doppler velocimetry, and optical pyrometry. Comparing to density functional theory molecular dynamics (DFT-MD) simulations, we find a highly correlated liquid at conditions differing from predictions by some equations of state tables, which underlines the influence of complex chemical interactions in this regime. EOS calculations from ab initio DFT-MD simulations and shock Hugoniot measurements of density, pressure and temperature confirm the discrepancy to these tables and present an experimentally benchmarked correction to the description of PET as an exemplary material to represent the mixture of light elements at planetary interior conditions.

Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors

1996 ◽  
Vol 74 (6) ◽  
pp. 1054-1058 ◽  
Author(s):  
R.Y. de Vries ◽  
W.J. Briels ◽  
D. Fell ◽  
G. te Velde ◽  
E.J. Baerends
Keyword(s):  
Charge Density ◽  
Maximum Entropy ◽  
Density Functional ◽  
Maximum Entropy Method ◽  
Entropy Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Structure Factors ◽  
The Density Functional Theory ◽  
Structure Calculations

In 1990 Sakata and Sato applied the maximum entropy method (MEM) to a set of structure factors measured earlier by Saka and Kato with the Pendellösung method. They found the presence of non-nuclear attractors, i.e., maxima in the density between two bonded atoms. We applied the MEM to a limited set of Fourier data calculated from a known electron density distribution (EDD) of silicon. The EDD of silicon was calculated with the program ADF-BAND. This program performs electronic structure calculations, including periodicity, based on the density functional theory of Hohenberg and Kohn. No non-nuclear attractor between two bonded silicon atoms was observed in this density. Structure factors were calculated from this density and the same set of structure factors that was measured by Saka and Kato was used in the MEM analysis. The EDD obtained with the MEM shows the same non-nuclear attractors that were later obtained by Sakata and Sato. This means that the non-nuclear attractors in silicon are really an artefact of the MEM. Key words: Maximum Entropy Method, non-nuclear attractors, charge density. X-ray diffraction.

Synthesis of [Re2Cl4(O)2(µ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations

2014 ◽  
Vol 68 (5) ◽  
Author(s):  
Sławomir Michalik ◽  
Jan Małecki ◽  
Natalia Młynarczyk
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Dft Method ◽  
Time Dependent ◽  
Electronic Transitions ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

AbstractA combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)2(µ-O) core is presented in this article. The solid-state [Re2Cl4(O)2(µ-O)(3,5-lut)4] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed.

Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study

2015 ◽  
Vol 26 (11) ◽  
pp. 1550130 ◽  
Author(s):  
Amirhosein Esmailian ◽  
Masoud Shahrokhi ◽  
Faramarz Kanjouri
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Nearest Neighbor ◽  
First Principle ◽  
Functional Theory ◽  
Impurity Atoms ◽  
Zno Nanotube ◽  
The Density Functional Theory ◽  
Zno Nanotubes

We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N - and C - codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms ( N or C ) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N - and C -codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found that for the configuration in which the two impurity atoms are next nearest-neighbors, a spin polarization results in a magnetic moment in the N - and C -codoped ZnO nanotubes.

Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

2014 ◽  
Vol 1052 ◽  
pp. 207-211
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Density Functional ◽  
Molecular Crystals ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

The crystal structure of 1, 3-propanediol bis (4-aminobenzoate) has been determined by single crystal X-ray diffraction. The UV-vis spectra have been characterized experimentally. The nonlinear optical properties were investigated with the density functional theory method. The calculated first hyperpolarizability values are 7.69×10-30, 14.22×10-30 and 26.66×10-30 esu for the monomer, dimmer and trimer structure of the compound. The results show that the compound has high hyperpolarizability and the hyperpolarizability multipled along with the increasing number of the molecules.

Synthesis, Crystal Structure and Optical Properties of Silver Complex with 2-Amino-4-Methylthiazole

2015 ◽  
Vol 1096 ◽  
pp. 143-146
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Density Functional Theory Method ◽  
Nonlinear Optical Properties ◽  
Diffusion Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Ft Ir

The complex of 2-amino-4-methylthiazole with silver [Ag (C4H6N2S)2.(CH3)2CO] had been synthesized and characterized by elemental analysis, FT-IR and UV-vis spectra. Crystals of the complex were obtained through solvent diffusion method and the structure had been determined by single crystal X-ray diffraction. The nonlinear optical properties were investigated with the density functional theory method. The calculated results show that the complex has high hyperpolarizability of 316.8×10-30esu and the metal irons play an important role for the nonlinear optical properties.

The Crystal Structure of Dibromonitrotoluen (DBNT) C7Br2H5 NO2

2011 ◽  
Vol 324 ◽  
pp. 209-212
Author(s):  
Mohamed Larbi Medjroubi ◽  
Ouarda Brihi ◽  
Noudjoud Hamdouni ◽  
Ali Boudjada ◽  
Jean Meinnel
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Molecular Conformation ◽  
Dynamic Properties ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Calculation Results ◽  
Experimental Spectroscopy ◽  
Good Probe

The crystal structure of Dibromonitrotoluen (DBNT) obtained at the ambient temperature 293k from the X-ray diffraction crystallizes in the space group P-1 with 2 molecules by mesh. The crystal growth is made along the a axis. In parallel with this study, a theoretical calculation of molecular conformation from the density functional theory (DFT) carried out using the Gaussian03 chain program in the case of isolated molecule, led to results of Optimization very close to the experiment. The molecular conformation calculations were made from two different functional the B3LYP and MPW1PW91. The values of bond lengths obtained from the functional MPW1PW91 and base set 6-311G are very close to the experiment with a gap of 1.25% (2.14% for the B3LYP) while for bond angles, calculation results are better for functional B3LYP (Lan2DZ) 0.95% and 1.02% for MPW1PW91.In this work a study of internal modes of Dibromonitrotoluen (DBNT) is presented, while comparing the infrared spectroscopic experimental results and the DFT studies of the isolated molecule. This material is a good probe to test the model precision and the calculated methods used to interpret dynamic properties by experimental spectroscopy.

scholarly journals Crystal Structure Determination of 4-[(Di-p-tolyl-amino)-benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine along with Selected Properties of Imine in Neutral and Protonated Form with Camforosulphonic Acid: Theoretical and Experimental Studies

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 1952
Author(s):  
Agnieszka Dylong ◽  
Karolina Dysz ◽  
Krzysztof A. Bogdanowicz ◽  
Wojciech Przybył ◽  
Krzysztof A. Konieczny ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Protonated Form ◽  
Molar Ratio ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Thermographic Camera

The crystal structure was determined for the first time for 4-[(di-p-tolyl-amino)benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine (trans-PPL9) by X-ray diffraction. The imine crystallized in the monoclinic P21/n space group with a = 18.9567(7) Å, b = 6.18597(17) Å, c = 22.5897(7) Å, and β = 114.009(4)°. Intermolecular interactions in the PPL9 crystal were only weak C−H∙∙∙N hydrogen bonds investigated using the Hirshfeld surface. The electronic and geometric structure of the imine were investigated by the density functional theory and the time-dependent density-functional theory. The properties of the imine in neutral and protonated form with camforosulphonic acid (CSA) were investigated using cyclic voltammetry, UV–vis and 1H NMR spectroscopy. Theoretical and experimental studies showed that for the 1:1 molar ratio the protonation occured on nitrogen in pyridine in the PPL9 structure, as an effect of Brönsted acid–base interactions. Thermographic camera was used to defined defects in constructed simple devices with ITO/PPL9 (or PPL9:CSA)/Ag/ITO architecture. In conclusion, a thermally stable imine was synthesized in crystalline form and by CSA doping, a modification of absorption spectra together with reduction of overheating process was observed, suggesting its potential application in optoelectronics.

scholarly journals Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 354 ◽  
Author(s):  
Lukáš Masaryk ◽  
Ján Moncol ◽  
Radovan Herchel ◽  
Ivan Nemec
Keyword(s):  
Density Functional ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Noncovalent Interaction ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The synthesis and properties of new chalcone ligand 4I-L ((2E)-1-[4-(1H-imidazol-1-yl)phenyl]-3-(4-iodophenyl)prop-2-en-1-one) and tetracoordinate Co(II) complex [Co(4I-L)2Cl2], (1a), are reported in this article. Upon recrystallization of 1a, the single crystals of [Co(4I-L)4Cl2]·2DMF·3Et2O (1b) were obtained and crystal structure was determined using X-ray diffraction. The non-covalent interactions in 1b were thoroughly analyzed and special attention was dedicated to interactions formed by the peripheral iodine substituents. The density functional theory (DFT), atoms in molecule (AIM) and noncovalent interaction (NCI) methods and electronic localization function (ELF) calculations were used to investigate halogen bond formed between the iodine functional groups and co-crystallized molecules of diethyl ether.

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