• Title/Summary/Keyword: Crystal structure analysis

Search Result 790, Processing Time 0.042 seconds

The behaviour of the internal bubbles in $CaF_{2}$ crystals during the annealing process ($CaF_{2}$ 결정의 annealing시 내부 bubbles의 거동)

  • Shim, Kwang-Bo;Park, Dai-Chul;Joo, Kyoung;Auh, Keun-Ho
    • Journal of the Korean Crystal Growth and Crystal Technology
    • /
    • v.6 no.4
    • /
    • pp.595-599
    • /
    • 1996
  • The behaviour of the internal bubbles present in $CaF_{2}$ crystals was characterized crystallographically using a variety of the mircroscopical technique. The bubble defects were found to be aligned on the characteristic planes and directions depending on the crystals structure of the $CaF_{2}$. The AFM analysis revealed that these behaviors are related to the S-surface formation by the negative grain growth mechanism.

  • PDF

Cycloplatinated Complexes of Thiosemicarbazones. Synthesis and Crystal Structure of [$Ph_2PC_6H_4CHNNC(S)NHCH_3PtCl$]

  • 유동원;강상욱;고재정;최문근
    • Bulletin of the Korean Chemical Society
    • /
    • v.18 no.3
    • /
    • pp.305-310
    • /
    • 1997
  • The synthesis and characterization of the platinum heterocyclic carboxaldehyde thiosemicarbazone complexes [NC5H4CRNNC(S)NHR'PtCl] (R=H, R'=CH3(1); R=CH3, R'=CH3(2); R=CH3, R=H(3)) and diphenylphosphinophenyl carboxaldehyde thiosemicarbazone complexes [Ph2PC6H4CHNNC(S)NHRPtCl] (R=CH3(5); R=iC3H7(6); R=Ph(7)) are described. Compounds 1-3 were prepared by reaction of Pt(SEt2)2Cl2 with 2-acetylpyridine-4-alkylthiosemicarbazone in the presence of NEt3. Compounds 5-7 were prepared using Pt(SEt2)2Cl2 in toluene with diphenylphosphinophenyl carboxaldehyde alkylthiosemicarbazone. The compounds have been characterized by microanalysis, NMR (1H, 13C, 31P) spectroscopy, and single-crystal X-ray diffraction. X-ray single crystal diffraction analysis reveals that compound 5 is a mononuclear platinum compound with P,N,S-coordination mode.

Synthesis and Structural Analysis of a New Layered Cobalt(II) Compound with p-Toluenesulfonic Acid : $[Co(H_2O)_6](CH_3C_6H_4SO_3)_2$ (p-Toluenesulfonate를 가진 새로운 코발트(II) 층상 화합물의 합성과 구조 분석)

  • Kim, Chong-Hyeak;Lee, Sueg-Geun
    • Analytical Science and Technology
    • /
    • v.13 no.4
    • /
    • pp.534-538
    • /
    • 2000
  • The title compound, $[Co(H_2O)_6](CH_3C_6H_4SO_3)_2$, has been prepared and characterized by X-ray crystallography. The crystal structure of the compound demonstrates a layered material constituted by hexaaquacobalt (II) cations and p-toluenesulfonate anions. Geometrical environment of the cobalt atom is octahedrally coordinated by water molecules. The p-toluenesulfonate anions are arranged with the sulfonate groups turned toward opposite side of the layer, alternately. The layered structure is stabilized by the hydrogen bondings between the ligated water molecules and the anionic sulfonate oxygen atoms.

  • PDF

Crystal Structure and Functional Characterization of a Cytochrome P450 (BaCYP106A2) from Bacillus sp. PAMC 23377

  • Kim, Ki-Hwa;Lee, Chang Woo;Dangi, Bikash;Park, Sun-Ha;Park, Hyun;Oh, Tae-Jin;Lee, Jun Hyuck
    • Journal of Microbiology and Biotechnology
    • /
    • v.27 no.8
    • /
    • pp.1472-1482
    • /
    • 2017
  • Bacterial cytochrome P450 (CYP) steroid hydroxylases are effectively useful in the pharmaceutical industry for introducing hydroxyl groups to a wide range of steroids. We found a putative CYP steroid hydroxylase (BaCYP106A2) from the bacterium Bacillus sp. PAMC 23377 isolated from Kara Sea of the Arctic Ocean, showing 94% sequence similarity with BmCYP106A2 (Bacillus megaterium ATCC 13368). In this study, soluble BaCYP106A2 was overexpressed to evaluate its substrate-binding activity. The substrate affinity ($K_d$ value) to 4-androstenedione was $387{\pm}37{\mu}M$. Moreover, the crystal structure of BaCYP106A2 was determined at $2.7{\AA}$ resolution. Structural analysis suggested that the ${\alpha}8-{\alpha}9$ loop region of BaCYP106A2 is intrinsically mobile and might be important for initial ligand binding. The hydroxyl activity of BaCYP106A2 was identified using in vitro enzyme assays. Its activity was confirmed with two kinds of steroid substrates, 4-androstenedione and nandrolone, using chromatography and mass spectrometry methods. The main products were mono-hydroxylated compounds with high conversion yields. This is the second study on the structure of CYP106A steroid hydroxylases, and should contribute new insight into the interactions of bacterial CYP106A with steroid substrates, providing baseline data for studying the CYP106A steroid hydroxylase from the structural and enzymatic perspectives.

Growth of GaN epilayer on the Si(001) substrate by hot wall epitaxy (Si(001) 기판 위에 HWE 방법으로 성장한 GaN 박막 성장)

  • Lee, H.;Youn, C.J.;Yang, J.W.;Shin, Y.J.
    • Journal of the Korean Crystal Growth and Crystal Technology
    • /
    • v.9 no.3
    • /
    • pp.273-279
    • /
    • 1999
  • The home-made hot wall epitaxy (HWE) system was utilized for GaN epitaxial layer growth on the Si(001) substrate. It was appeared that GaN epilayer grow with mixed phase of Zinc blende and Wurtzite structure from photoluminescence (PL) and x-ray diffraction (XRD) analysis at the room temperature. We found that intial growth layer has Wurtzite structure from photoluminescence (PL) and x-ray diffractio (XRD) analyses at the room temperature. Wefound that initial growth layer has Wurtzite structure when initial deposition time, the temperature of substrate and source are 4 min, $720^{\circ}C$ and $860^{\circ}C$ respectively, and at the epi growth process GaN, epilayer was grown with relatively stable Wurtzite structure when the temperature of substrate and source are $1020^{\circ}C$ and $910^{\circ}C$ respectively.

  • PDF

Design of lattice structure for controlling elastic modulus in metal additive manufacturing (금속 적층제조에서의 격자구조 설계변수에 따른 탄성계수 분석)

  • In Yong Moon;Yeonghwan Song
    • Journal of the Korean Crystal Growth and Crystal Technology
    • /
    • v.33 no.6
    • /
    • pp.276-281
    • /
    • 2023
  • With the high design freedom of the additive manufacturing process, there is a growing interest in multi-dimensional lattice structures among researchers, who are studying intricate structural modeling that is challenging to produce using conventional manufacturing processes. In the case of titanium alloy implants for human insertion, a multi-dimensional lattice structure is employed to ensure compatibility with bones, adjusting strength and elastic modulus to levels similar to those of bones. Therefore, securing a database on the mechanical properties based on lattice structure design variables and the development of related simulation techniques are believed to efficiently facilitate the customization of implants. In this study, lattice structures were additively manufactured using Ti-6Al-4V alloy, and the elastic modulus was measured based on design parameters. The results were compared with simulations, and an approach to finite element analysis for accurate prediction of the elastic modulus was proposed.

The effect of precursor solution pH on the energy storage performance of 𝛼-MnO2 cathode for zinc-ion batteries synthesized via hydrothermal method (Zn 이온 배터리용 양극 𝛼-MnO2의 수열 합성 시 전구체 용액의 pH가 에너지 저장 성능에 미치는 영향)

  • Sang-Eun Chun
    • Journal of Surface Science and Engineering
    • /
    • v.57 no.4
    • /
    • pp.338-347
    • /
    • 2024
  • 𝛼-MnO2 as a cathode material for Zn-ion batteries allows insertion and extraction of Zn ions within its tunnel structure during charge and discharge. The morphology and crystal structure of 𝛼-MnO2 particles critically determine their electrochemical behavior and energy storage performance. In this study, 𝛼-MnO2 was synthesized from precursor solutions under varying pH conditions using a hydrothermal method. The effects of pH values on the morphology, crystal structure, and electrochemical performance were systematically analyzed. The analysis revealed that materials synthesized at higher pH levels exhibited elongated and narrow nanorods with a lower specific surface area. In contrast, those formed at lower pH levels showed shorter, thicker nanorods with a higher specific surface area. This increased surface area at a lower pH enhanced the specific capacitance by providing a greater electrode/electrolyte interfacial area. By contrast, the material synthesized at higher pH conditions demonstrated superior rate capability, attributed to its crystal structure with wider lattice spacings. Wide lattice parameters in the material synthesized at higher pH conditions facilitated easier ion transport than at lower pH levels. Consequently, the study confirms that adjusting the pH of the precursor solution can optimize the electrochemical properties of 𝛼-MnO2 for Zn-ion batteries.

Analysis of structural and thermodynamic properties for Li-SGICs synthesized by chemical method (화학적 방법에 의하여 합성된 Li-SGICs의 구조적, 열역학적 특성 분석)

  • 오원춘
    • Journal of the Korean Crystal Growth and Crystal Technology
    • /
    • v.8 no.3
    • /
    • pp.435-441
    • /
    • 1998
  • Li-SGICs as a anode of lithium ion battery were synthesized by high-pressure method as a function of the Li-contents. The characteristics of these prepared compounds were determined from the studies with X-ray diffraction method and differential scanning calorimeter (DSC) analysis. From the results of X-ray diffraction, it was found that the lower stage intercalation compounds were formed with increase of Li-contents. The mixed stages in these compounds were also observed. In the case of the $Li_{30;wt%}$-SGIC, the compounds in the stage 1 structure were formed predominantly, but the structure of only pure stage 1, due to the structural defect of synthetic graphite, was not observed. The enthalpy and entropy changes of the compounds could be obtained from the differential scanning calorimetric analysis results. From the results, it was found that exothermic and endothermic reactions of Li-SGICs are related to thermal stability of lithium between artificial graphite layers.

  • PDF

Calculation of the Number of Intensity Data (강도자료의 수 계산)

  • 서일환;이진현
    • Korean Journal of Crystallography
    • /
    • v.4 no.1
    • /
    • pp.49-51
    • /
    • 1993
  • The knowledge on the number of necessary and collectable reflections for the crystal structure analysis is greatly helpful in choosing the conditions for X-ray intensity data collection using automatic four circle diffractometer. In this paper, we represent a method to calculate the total unmber of collectable intensity date in an asymmetric unit.

  • PDF