Molecular Packing Structure of Mesogenic Octa-Hexyl Substituted Phthalocyanine Thin Film by X-ray Diffraction Analysis

2016 ◽  
Vol 16 (4) ◽  
pp. 3318-3321 ◽  
Author(s):  
Masashi Ohmori ◽  
Takuya Higashi ◽  
Akihiko Fujii ◽  
Masanori Ozaki
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Liquid Crystalline ◽  
Xrd Analysis ◽  
Molecular Packing ◽  
Normal Vector ◽  
Organic Thin Film ◽  
X Ray Diffraction ◽  
X Ray ◽  
Packing Structure

The molecular packing structure in a thin film of the liquid crystalline phthalocyanine, 1,4,8,11,15,18,22,25-octahexylphthalocyanine (C6PcH2), which is a promising small-molecular material for solution-processable organic thin-film solar cells, has been investigated by X-ray diffraction (XRD) measurement. The crystal structure of C6PcH2 in the spin-coated film was determined to be a centered rectangular structure (a= 36.4Å, b 20.3 Å). The tilt angle of the phthalocyanine core normal vector was 34–39° from the column axis, and the shortest intermolecular distance was 3.9–4.0 Å. The crystal structure determined by XRD analysis was ascertained to be consistent with that calculated by Fourier analysis.

scholarly journals Deep learning for visualization and novelty detection in large X-ray diffraction datasets

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lars Banko ◽  
Phillip M. Maffettone ◽  
Dennis Naujoks ◽  
Daniel Olds ◽  
Alfred Ludwig
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Artificial Intelligence ◽  
Deep Learning ◽  
Novelty Detection ◽  
Structural Similarity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Post Hoc

AbstractWe apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.

scholarly journals X-ray diffraction analysis of MTA-Plus, MTA-Angelus and DiaRoot BioAggregate

2014 ◽  
Vol 08 (02) ◽  
pp. 211-215 ◽  
Author(s):  
Yeliz Guven ◽  
Elif Bahar Tuna ◽  
Muzaffer Emin Dincol ◽  
Oya Aktoren
Keyword(s):  
Crystal Structure ◽  
Tantalum Oxide ◽  
Xrd Analysis ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Glass Slide ◽  
Phase Identification ◽  
X Ray Diffraction ◽  
X Ray ◽  
Tricalcium Aluminate

ABSTRACT Objective: The purpose of this study was to investigate and compare the crystalline structures of recently released MTA Plus (MTA-P), MTA Angelus (MTA-A), DiaRoot BioAggregate (BA) by X-ray diffraction (XRD) analysis. Materials and Methods: Phase analysis was carried out on powder and set forms of tested materials. The powder specimens placed into sample holders that were packed with a glass slide and the set samples prepared according to the manufacturer's instructions were placed into molds. The samples after being set for three days at 37°C and 100% humidity in an incubator were mounted onto the XRD machine and phase identification was accomplished using a search-match software program. Results: XRD findings indicated that major constituents of MTA-P were bismuth oxide, portlandite, dicalcium silicate and tricalcium silicate. The crystal structure of MTA-A were similar to those of MTA-P except for the absence of portlandite. Additionally, MTA-A had tricalcium aluminate differing from MTA-P. BA mainly differed from MTA-P and MTA-A by the radiopacifier (tantalum oxide-TO) in its composition. Conclusions: The majority of constituents of the tested materials have shown similarity except for the presence of tricalcium aluminate in MTA-A and the inclusion of TO in BA. In addition, set MTA-P showed a strong peak of portlandite.

Electrical Properties of Multilayer Synthesized CuInSi Thin Film

2011 ◽  
Vol 383-390 ◽  
pp. 822-825
Author(s):  
Ping Luan ◽  
Jian Sheng Xie ◽  
Jin Hua Li
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Thin Films ◽  
Electrical Properties ◽  
Annealing Temperature ◽  
Time Effect ◽  
X Ray Diffraction ◽  
Testing Instrument ◽  
X Ray ◽  
Conductivity Type

Using magnetron sputtering technology, the CuInSi thin films were prepared by multilayer synthesized method. The structure of CuInSi films were detected by X-ray diffraction(XRD), the main crystal phase peak is at 2θ=42.458°; The resistivity of films were measured by SDY-4 four-probe meter; The conductive type of the films were tested by DLY-2 conductivity type testing instrument. The results show that the annealing temperature and time effect on the crystal resistivity and crystal structure greatly.

scholarly journals Percolation of Carbon Nanoparticles in Poly(3-Hexylthiophene) Enhancing Carrier Mobility in Organic Thin Film Transistors

2014 ◽  
Vol 2014 ◽  
pp. 1-10 ◽  
Author(s):  
Chang-Hung Lee ◽  
Chun-Hao Hsu ◽  
Iu-Ren Chen ◽  
Wen-Jong Wu ◽  
Chih-Ting Lin
Keyword(s):  
Thin Film ◽  
Thin Film Transistors ◽  
Carbon Nanoparticles ◽  
Carrier Mobility ◽  
Organic Thin Film Transistors ◽  
Organic Thin Film ◽  
Photoluminescence Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Printing System

To improve the field-effect mobility of all-inkjet-printed organic thin film transistors (OTFTs), a composite material consisted of carbon nanoparticles (CNPs) and poly(3-hexylthiophene) (P3HT) was reported by using homemade inkjet-printing system. These all-inkjet-printed composite OTFTs represented superior characteristics compared to the all-inkjet-printed pristine P3HT OTFTs. To investigate the enhancement mechanism of the blended materials, the percolation model was established and experimentally verified to illustrate the enhancement of the electrical properties with different blending concentrations. In addition, experimental results of OTFT contact resistances showed that both contact resistance and channel resistance were halved. At the same time, X-ray diffraction measurements, Fourier transform infrared spectra, ultraviolet-visible light, and photoluminescence spectra were also accomplished to clarify the material blending effects. Therefore, this study demonstrates the potential and guideline of carbon-based nanocomposite materials in all-inkjet-printed organic electronics.

Structure Analysis of a Rodlike Macromolecule: Poly(2,2'-(p,p'-Biphenyl)−6,6'-bis(4-Phenylquinoline))

1988 ◽  
Vol 134 ◽  
Author(s):  
Craig W. Burkhart ◽  
Jerome B. Lando ◽  
John K. Stille
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Molecular Packing ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fiber Diffraction ◽  
Herringbone Structure ◽  
Packing Analysis

ABSTRACTUniaxially oriented, crystalline fibers of poly(2,2'-(p,p'-biphenyl)- 6,6'-bis(4-phenylquinoline)) [PBPQ], were subjected to structure analysis via x-ray diffraction and molecular packing analysis. Packing analysis was required due to the sparse and diffuse nature of the fiber diffraction photographs. The combination of the two techniques allowed us to resolve the crystal structure. PBPQ packs in a syn conformation, in a modified herringbone structure. It has a unit cell of a = 16.2Å, b = 5.31Å, c = 21.4Å. There are two independent chains in the unit cell. An overview of the refinement of the crystal structure, the packing analysis and the crystallography are presented.

The Effect of Water Content on the Formation of TiO2 Nanotubes in Ethylene Glycol

2010 ◽  
Vol 173 ◽  
pp. 102-105 ◽  
Author(s):  
Khairul Arifah Saharudin ◽  
Srimala Sreekantan
Keyword(s):  
Crystal Structure ◽  
Aspect Ratio ◽  
Ethylene Glycol ◽  
Water Content ◽  
Anatase Phase ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Degradation Of Methyl Orange ◽  
Scanning Electron

In this paper, anodization of Ti foil was carried out in ethylene glycol (EG) containing 5 wt% NH4F solution and 0 to 1.5 wt% of water at 50 V for 60 min. The pH of the bath was kept constant at ~pH7. The crystal structure was studied by X-Ray Diffraction (XRD) analysis, and the morphology was observed via field emission scanning electron microscopy (FESEM). TiO2 nanotube with aspect ratio of 100 was obtained in EG containing less than 1wt % water. The nanotubes wall was very smooth. Increasing the water content > 1wt % results in short nanotubes of approximately 6.2μm with aspect ratio of 62. As anodized, nanotubes were amorphous and annealed at 400 °C promote 100 % anatase phase. Photocatalytic activity of the nanotubes produced at different water content was also evaluated by the degradation of methyl orange and the detail of the observation was discussed thoroughly in this paper.

Lattice parameters and optical absorption of CuIn1-xGaxSe2 thin films

1999 ◽  
Vol 77 (7) ◽  
pp. 515-520
Author(s):  
AAI Al-Bassam
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Thin Films ◽  
Grain Size ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Constants ◽  
Cubic Structure ◽  
Ga Content

Thin film polycrystalline solar cells based on CuIn1–xGaxSe2 have been fabricated and studied with x values from 0 to 1.0. The lattice parameters, grain size, and band gap were measured. Crystal structure and X-ray data of CuIn1–xGaxSe2 were determined using X-ray diffractometry. These materials had a cubic structure with x ≥ 0.5 and a tetragonal structure with x ≤ 0.5. The lattice constants vary linearly with composition. Grain size was measured using X-ray diffraction where the grain size increased linearly with Ga content. A grain size of 1.83-3.52 μm was observed with x ≤ 0.5, while it increased to 4.53 μm for x = 0.58.PACS No.: 70.73

Epitaxial Growth of AlN on 3C-SiC and Al2O3 Substrates

1992 ◽  
Vol 242 ◽  
Author(s):  
B. S. Sywe ◽  
Z. J. Yu ◽  
J. H. Edgar
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Vapor Deposition ◽  
Metalorganic Chemical Vapor Deposition ◽  
Chemical Vapor ◽  
X Ray Diffraction ◽  
X Ray ◽  
Oriented Polycrystalline ◽  
Deposited Films ◽  
Metalorganic Chemical

ABSTRACTA1N films were grown on the (100) plane of 3C-SiC/Si and the (0001) plane of A12O3 substrates by metalorganic chemical vapor deposition (MOCVD) using trimethylaluminum (TMA) and ammonia (NH3) as the precursors. The deposited films were characterized by X-ray diffraction (XRD) and a Read thin film camera. At 1150°C, preferentially oriented polycrystalline AlN films were obtained on both substrates and the crystal structure was wurtzite. The epitaxial relations were (1010)AlN//(100)SiC//(100)Si and (0001)AlN// (0001)Al2O3. The attempt to grow cubic AlN on 3C-SiC/Si was not successful.

scholarly journals Synthesis and physical properties of ferrocene derivatives. XXI. Crystal structure of a liquid crystalline ferrocene derivative, 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene

2009 ◽  
Vol 42 (1) ◽  
pp. 63-68 ◽  
Author(s):  
Takashi Okabe ◽  
Keisuke Nakazaki ◽  
Tsuyoshi Igaue ◽  
Naotake Nakamura ◽  
Bertrand Donnio ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nematic Phase ◽  
Liquid Crystalline ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Ferrocene Derivatives ◽  
Ferrocene Derivative ◽  
X Ray ◽  
Flexible Spacer ◽  
Packing Arrangement

The crystal structure of the title 1,1′-disubstituted ferrocene derivative was determined by X-ray diffraction using a single crystal. This compound exhibits a nematic phase only. The X-ray structure analysis revealed that the two substituents lie in the same direction (`U' shape) and the flexible spacer adopts agaucheconformation. These conformations are strongly related to the formation of a rod-like shape, which favors liquid crystalline behavior. In the crystal structure, C—H...π, π–π and T-stacking interactions were observed. It is considered that these interactions play a major role in stabilizing the molecular packing arrangement and the mesomorphism.

scholarly journals Molecular and Crystal Structure of a Chitosan−Zinc Chloride Complex

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1407
Author(s):  
Toshifumi Yui ◽  
Takuya Uto ◽  
Kozo Ogawa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Chloride Complex ◽  
Fiber Axis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Chain Packing ◽  
X Ray ◽  
Packing Structure

We determined the molecular and packing structure of a chitosan–ZnCl2 complex by X-ray diffraction and linked-atom least-squares. Eight D-glucosamine residues—composed of four chitosan chains with two-fold helical symmetry, and four ZnCl2 molecules—were packed in a rectangular unit cell with dimensions a = 1.1677 nm, b = 1.7991 nm, and c = 1.0307 nm (where c is the fiber axis). We performed exhaustive structure searches by examining all of the possible chain packing modes. We also comprehensively searched the positions and spatial orientations of the ZnCl2 molecules. Chitosan chains of antiparallel polarity formed zigzag-shaped chain sheets, where N2···O6, N2···N2, and O6···O6 intermolecular hydrogen bonds connected the neighboring chains. We further refined the packing positions of the ZnCl2 molecules by theoretical calculations of the crystal models, which suggested a possible coordination scheme of Zn(II) with an O6 atom.

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