• Journal of the Korean Ceramic Society
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• v.35 no.11
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• pp.1182-1189
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• 1998

Crystal structure and structural stability of needle-shaped maghemite(${\gamma}$-{{{{ { {Fe }_{2 }O }_{3 } }}) have been studied by the computation and estimation of lattice energies interionic distances and site potentials. The refined struc-tures analyzed with cubic system(space group P4332) and tetragonal system(space group P4332) were used for these computations. The lattice energy of tetragonal system is -143.10eV/molecule. The maghemite structure with tetragonal system is more stable than that with cubic system. The ordering energy of the FE and cation vacancy within the octahedral site the 4b site of the structure with cubic system(space group P4332) is -0.95eV/molecule but this Fe has larger interionic distance and is very unstable.

• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.2917-2924
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• 2012

Four novel metal-organic complexes $[Cd_2(IP)_2(TBZ)_2(H_2O)_2]{\cdot}(H_2O)$ (1), $[Zn_4(IP)_4(TBZ)_4]{\cdot}2(H_2O)$ (2), $[Zn_2(BTC)(TBZ)_2(CO_2H)]$ (3), [Co(PDC)(TBZ)] (4) (where IP = isophthalate; TBZ = thiabendazole; BTC = 1,3,5-benzenetricarboxylate; PDC = pyridine-3,4-dicarboxylate) have been prepared and characterized by IR spectrum, elemental analysis, thermogravimetric analysis, and single-crystal X-ray diffraction. X-ray structure analysis reveals that 1, 2, and 3 are one-dimensional chain polymers, while 4 is a two-dimensional network polymer. The TBZ acts as a typical chelating ligand coordinated to the metal center in all complexes. The 1D chain architecture of 1 is constructed from isophthalates and cadmium atoms. A simultaneous presence of chelating, monodentate and bidentate coordination modes of IP ligands is observed in complex 2. In complex 3, the 16-membered rings are alternately arranged forming an infinite 1D double-chain structure. The 2D skeleton of 4 is formed by cobalt ions as nodes and PDC dianions as spacers, through coordination bonds. The hydrogen bonds and ${\pi}-{\pi}$ stacking play important roles in affecting the final structure where complexes 1 and 3 have 2D supramolecular networks, while complexes 2 and 4 have 3D supramolecular architectures.

• Proceedings of the Korean Fiber Society Conference
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• 1999.10a
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• pp.307-310
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• 1999

• The Transactions of the Korea Information Processing Society
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• v.7 no.3
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• pp.872-878
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• 2000

In this paper a computer programming for the expression of nearest neighbor atoms in face-centered cubic (FCC) and body-centered cubic (BCC) crystals was suggested as one of the approaches to understand each of the crystal structure. By using this computer programming the distance values between a reference atom and the nearest neighbor atoms, and the numbers of the nearest neighbor atoms were calculated ane compared for the FCC and BCC crystals. In this algorithm, the positions of the atoms in a crystal were defined as two categories: the corner atoms and face- or body-centered atoms, and considered respectively. For the same order of nearest neighbor atoms except the second order ones the distance values form the reference atom were smaller in the FCC crystals than those in the BCC. Also, the numbers of he first and third nearest neighbor atoms n the FCC crystals were larger than those in the BCC. This difference was explained by the comparison of each atomic packing ratio of the FCC and BCC crystals. The algorithm used in this programming can also be expanded to the analysis of other crystal structures.

• Bulletin of the Korean Chemical Society
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• v.6 no.4
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• pp.202-206
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• 1985

The crystal structure of The crystal structure of $Ag^+$-Exchanged Zeolite A, $Ag_{4.6}Na_{7.4}-A$, dehydrated, treated with $H_2$, and evacuated, all at $350^{\circ}C$, has been determined by single crystal x-ray diffraction methods in the cubic space group Pm3m at $24(1)^{\circ}C;$ a = $12.208(2)\AA.$ The structure was refined to the final error indices R1 = 0.088 and R2 (weighted) = 0.069 using 194 independent reflections for which II_0$ > $3{\sigma}(I_0)$. On threefold axes near the centers of 6-oxygen rings, $7.4 Na^+$ ions and $0.6 Ag^+$ ions are found. Two non-equivalent 8-ring $Ag^+$ ions are found off the 8-ring planes, each containing about $0.6 Ag^+$ ions. Three non-equivalent Ag atom positions are found in the large cavity, each containing about 0.6 Ag atoms. This crystallographic analysis may be interpreted to indicate that $0.6 (Ag_6)^{3+}$ clusters are present in each large cavity. This cluster may be viewed as a nearly linear trisilver molecule $(Ag_3)^0$ (bond lengths, 2.92 and 2.94 $\AA;$ angle, $153^{\circ})$ stabilized by the coordination of each atom to a Ag^+$ ion at 3.30, 3.33, and 3.43 $\AA$, respectively. In addition, one of the silver atoms approaches all of the 0(1) oxygens of a 4-ring at $2.76\AA.$ Altogether $7.4 Na^+$ ions, $1.8 Ag^+$ ions, and 1.8 Ag atoms are located per unit cell. The remaining $1.0 Ag^+$ ion has been reduced and has migrated out of the zeolite framework to form silver crystallites on the surface of the zeolite single crystal.

• Analytical Science and Technology
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• v.18 no.5
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• pp.386-390
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• 2005

The zinc(II) complex, $Zn(NCS)_2(C_3H_4N_2S)_2$, I, has been synthesized and characterized by single crystal X-ray diffraction, thermal analysis and infrared spectroscopy. The complex I crystallizes in the triclinic system, $P\bar{1}$ space group with a = 7.587(1), b = 8.815(1), $c=12.432(2){\AA}$, ${\alpha}=75.584(8)$, ${\beta}=83.533(9)$, ${\gamma}=68.686(8)^{\circ}$, $V=750.0(2){\AA}^3$, Z = 2, $R_1=0.036$ and ${\omega}R_2=0.101$. The central Zn(II) atom has a tetrahedral coordination geometry, with the heterocyclic nitrogen atoms of 2-aminothiazole ligands and the nitrogen atoms of isothiocyanate ligands. The crystal structure is stabilized by one-dimensional networks of the intermolecular $N-H{\cdots}S$ hydrogen bonds between the amino group of 2-aminothiazole ligands and the sulfur atom of isothiocyanate ligands. Based on the results of thermal analysis, the thermal decomposition reaction of complex I was analyzed to have three distinctive stages such as the loss of 2-aminothiazole, the decomposition of isothiocyanate and the formation of metal oxide.

• Analytical Science and Technology
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• v.20 no.4
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• pp.355-360
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• 2007

The title complex, $(C_3H_{12}N_2)[\{Cd(H_2O)(C_6H_5O_7)\}_2]{\cdot}6H_2O$, I, has been prepared and its structure characterized by FT-IR, EDS, elemental analysis, ICP-AES, and X-ray single crystallography. It is triclinic system, $P{\bar{1}}$ space group with a = 10.236(2), b = 11.318(2), c = $13.198(2){\AA}$, ${\alpha}=77.95(1)^{\circ}$, ${\beta}=68.10(1)^{\circ}$, ${\gamma}=78.12(1)^{\circ}$, V = $1373.5(3){\AA}^3$, Z = 2. Complex I has constituted by protonated 1,3-diaminopropane cations, citrate coordinated cadmium(II) anions, and free water molecules. The central cadmium atoms have a capped trigonal prism geometry by seven coordination with six oxygen atoms of three different citrate ligands and one water molecule. Citrate ligands are bridged to three different cadmium atoms. Each cadmium atom is linked by carboxylate and hydroxyl groups of citrate ligand to construct an one-dimensional ladder-type assembly structure. The polymeric crystal structure is stabilized by three-dimensional networks of the intermolecular O-H${\cdots}$O and N-H${\cdots}$O hydrogen-bonding interaction.

• Current Optics and Photonics
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• v.3 no.4
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• pp.304-310
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• 2019

In this paper, a microstructured, hexagonal-shaped dual-core photonic crystal fiber (PCF) is proposed. The proposed structure has specific optical properties to obtain high birefringence and short coupling length, for different values of structural parameters varied over a wide range of wavelength. The properties are analyzed using a solid core of silica material. The proposed structure is implemented as a polarization splitter with splitting length of 1.9 mm and a splitting ratio of -34.988 dB, at a wavelength of 1550 nm. The obtained bandwidth in one band gap of about 81 nm. The numerical analysis ensures that the performance of the proposed polarization splitter is better than that of existing ones.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.214-219
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• 1991

To study the effect of solvents and counterions in Z-DNA crystal of d(5BrC-G-5BrC-G-5BrC-G), we performed the local energy analysis and then molecular dynamics simulations. Since counterions raise serious caging problems in crystal simulations, it is very important to search for the possible positions before simulations. For this purpose, the local energy analysis was done for the whole crystal volume. It is shown from our simulation that counterions along with water molecules play a bridging role to bind adjacent oligomers so as to form the crystal. In this crystal, each water molecule bound to Gua-N2H, either directly or indirectly, hydrates the adjacent anionic phosphate oxygen, and thus assists Gua to be in a syn position. From the simulation, the average root-mean-square deviation of allthe DNA heavy atom coordinates from the X-ray data is $0.99{\AA}$ . The bases are less deviated from the X-ray positions than the phosphates. The temperature factors from the simulation are consistent with those from the X-ray refinement, showing that the phosphates are more mobile than the bases.

• Korean Journal of Materials Research
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• v.27 no.5
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• pp.242-247
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• 2017

ZnO film was prepared on a p-type Si wafer and then annealed at various temperatures in air and vacuum conditions to research the electrical properties and bonding structures during the annealing processes. ZnO film annealed in atmosphere formed a crystal structure owing to the suppression of oxygen vacancies: however, ZnO annealed in vacuum had an amorphous structure after annealing because of the increment of the content of oxygen vacancies. Schottky contact was observed for the ZnO annealed in an air. O 1s spectra with amorphous structure was found to have a value of 529 eV; that with a crystal structure was found to have a value of 531.5 eV. However, it was observed in these results that the correlation between the electronic characteristics and the bonding structures was weak.