scholarly journals Advances and Physicochemical Property Investigations by Methylene Chain Length of Perovskite-type Layer Crystals [NH3(CH2)nNH3]CdCl4 (n=2, 3, and 4)

2021 ◽  
Author(s):  
Ae Ran Lim
Keyword(s):  
Molecular Dynamics ◽  
Structural Characteristics ◽  
Mas Nmr ◽  
X Ray Diffraction ◽  
Thermal Stabilities ◽  
Type Layer ◽  
Phase Transition Temperatures ◽  
Potential Applications ◽  
The Difference ◽  
Perovskite Type

Abstract Hybrid perovskites have potential applications in several electrochemical devices such as supercapacitors, batteries, and fuel cells. However, despite various potential applications, there have been limited studies on compounds containing Cd. Therefore, in this study, the structures and phase transition temperatures TC of organic–inorganic perovskite [NH3(CH2)nNH3]CdCl4 (n=2, 3, and 4) were confirmed by X-ray diffraction and DSC experiments. The thermal stabilities obtained by TGA and DTA results were considered as a function of the length n of the CH2 groups in the cation. In addition, structural characteristics and molecular dynamics of the cation and anion near TC were studied by 1H MAS NMR, 13C MAS NMR, 14N static NMR, and 113Cd MAS NMR experiments. From these results, regardless of whether n is even or odd, the differences in thermal and physical properties were minimal. Rather, the difference in molecular motion relative to the length of the cation was seen only at higher temperatures. These results provide insights into the thermal stability and molecular dynamics of [NH3(CH2)nNH3]CdCl4 crystals and are expected to facilitate potential applications.

Flexible N-Donor Ligands Direct the Structural Characteristics of CoII Complexes: Syntheses, Structures, and Magnetic Properties

2019 ◽  
Vol 72 (5) ◽  
pp. 341 ◽  
Author(s):  
Yu-Ting Yang ◽  
Chang-Zheng Tu ◽  
Xiao-Lin Xu ◽  
Li-Li Xu ◽  
Bang-Ling Yan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Coordination Polymers ◽  
Structural Characteristics ◽  
Donor Ligands ◽  
X Ray Diffraction ◽  
Thermal Stabilities ◽  
Ancillary Ligands ◽  
X Ray ◽  
Elemental Analyses ◽  
Bilayered Structure

Solvothermal reactions of 3,3′,5,5′-biphenyltetracarboxylic acid (H4BPTC) and cobalt(ii) ions in the presence of two different flexible N-donor ancillary ligands afford two novel coordination polymers, {[Co(BPTC)0.5(bix)]·H2O}n (1), {[Co(BPTC)0.5(bpp)]·3H2O}n (2) (bix=1,4-bis(imidazol-1-ylmethyl)benzene; bpp=1,3-bis(4-pyridyl)propane). Their structures have been determined by elemental analyses, IR spectra, single-crystal X-ray diffraction analyses, and powder X-ray diffraction. The pillared layered framework of 1 can be simplified to a (4,6)-connected net with a Schläfli symbol of (44·62)(44·69·82). Complex 2 manifests a bilayered structure, and can be simplified to a (4,4)-connected net with a Schläfli symbol of (55·8)(54·62). The thermal stabilities of both complexes and the magnetic behaviours of 1 are also discussed.

scholarly journals Lanthanum Influence onEuAlO3Perovskite Structural Properties: Experimental and Molecular Dynamics Studies

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Enrique Lima ◽  
María Elena Villafuerte-Castrejón ◽  
José Saniger ◽  
Victor Lara ◽  
Jorge E. Sánchez-Sánchez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Mas Nmr ◽  
Ftir Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lanthanum Ions ◽  
Simulation Results ◽  
Dynamics Simulations

X-ray diffraction,27Al MAS NMR, and FTIR spectra along with results of molecular dynamics simulations were used to characterise LaxEu1−xAlO3perovskites forx=0.3,  0.1. Experimental and simulation results show that local changes in the perovskite-like structure can be achieved as lanthanum ions substitute europium ones. The introduction of La3+ions in the EuAlO3parent causes an increase in the mobility of oxygen network.

Structure and Dynamic Properties of Molten Lanthanum Tribromide

1999 ◽  
Vol 54 (2) ◽  
pp. 91-94
Author(s):  
Yoshihiro Okamoto ◽  
Toru Ogawa
Keyword(s):  
Molecular Dynamics ◽  
Shear Viscosity ◽  
Short Range ◽  
Md Simulation ◽  
Dynamic Properties ◽  
Structural Features ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Difference ◽  
Short Range Structure

Abstract The structure of molten LaBr3 was investigated by X-ray diffraction and molecular dynamics simu-lations. It was found that the short range structure of molten LaBr3 is very similar to that of molten LaCl 3 , except for some structural features such as interionic distances based on the difference of anion sizes. In the MD simulation, the shear viscosity of molten LaBr3 was estimated from the structurally-optimized MD calculations.

scholarly journals Thermal and structural properties, and molecular dynamics in organic–inorganic hybrid perovskite (C2H5NH3)2ZnCl4

RSC Advances ◽  
2019 ◽  
Vol 9 (65) ◽  
pp. 38032-38037 ◽  
Author(s):  
Ae Ran Lim
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Structural Properties ◽  
Mas Nmr ◽  
Layered Perovskite ◽  
Inorganic Hybrid ◽  
Hybrid Perovskite ◽  
Type C ◽  
Perovskite Type

The thermal and structural properties and molecular dynamics of layered perovskite-type (C2H5NH3)2ZnCl4 are investigated by DSC, TGA, and MAS NMR spectroscopy.

scholarly journals Assembly of an Efficient Ag/n-Si/Cu2CdSnS4/Au for photovoltaic cell Utilities

2020 ◽  
Author(s):  
Halemah. I. El Saeedy ◽  
Hanan A. Yakout ◽  
Mona Mahmoud ◽  
Said A. Abdelaal ◽  
Mardia T. El Sayed
Keyword(s):  
Thin Films ◽  
Optical Transition ◽  
Structural Characteristics ◽  
Low Cost ◽  
Photovoltaic Cell ◽  
Optical Observations ◽  
Chemical Spray Pyrolysis ◽  
X Ray Diffraction ◽  
Earth Abundant ◽  
The Difference

The assembly of earth-abundant and low-cost kieserite thin films is important to produce inexpensive solar cells. Here, uniform, crystalline CCSS (CCTS) (Cu2CdSnS4) thin films (tf) were prepared atop of well wiped cut-glass substrate through chemical spray pyrolysis performance with different thickness at 450 oC. The structural characteristics of the CCSS tf have been premeditated by the X-ray diffraction (XRD), field emission scanning electron microscope (FE-SEM) and EDAX analysis. The difference values of the structural constants of CCSS films were examined with the film thickness. The optical observations point that the CCSS films show a direct allowed optical transition and decreased when thickness of the film increased. The opto electrical characterizations such as photosensitive carrier concentration, the optical mobility or resistivity, and relaxation time of the CCSS films were determined. The thickness 385 nm of the CCSS tf was elected to be exhausted in fabricate of the Ag/ n-Si/ CCSS/ Au hetero junction because they have highest magnitudes of absorption coefficient and optical conductivity. The hypothetical CCSS/ n-type Si hetero junction had conversion efficiency (CO) of 1.54 %.

Antiphase Boundaries in Ordered Ni3FE Crystals

1969 ◽  
Vol 27 ◽  
pp. 62-63
Author(s):  
Y. H. Liu
Keyword(s):  
Domain Size ◽  
Antiphase Domain ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hardening Mechanism ◽  
Superlattice Structure ◽  
Disordered Phase ◽  
Domain Boundaries ◽  
Atomic Scattering ◽  
The Difference

Ordered Ni3Fe crystals possess a LI2 type superlattice similar to the Cu3Au structure. The difference in slip behavior of the superlattice as compared with that of a disordered phase has been well established. Cottrell first postulated that the increase in resistance for slip in the superlattice structure is attributed to the presence of antiphase domain boundaries. Following Cottrell's domain hardening mechanism, numerous workers have proposed other refined models also involving the presence of domain boundaries. Using the anomalous X-ray diffraction technique, Davies and Stoloff have shown that the hardness of the Ni3Fe superlattice varies with the domain size. So far, no direct observation of antiphase domain boundaries in Ni3Fe has been reported. Because the atomic scattering factors of the elements in NijFe are so close, the superlattice reflections are not easily detected. Furthermore, the domain configurations in NioFe are thought to be independent of the crystallographic orientations.

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