• Journal of Applied Biological Chemistry
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• v.58 no.1
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• pp.65-74
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• 2015

X-ray absorption fine structure (XAFS) analysis using X-ray absorption spectroscopy is being applied as a state-of-the-art method in a wide range of disciplines. This review article summarizes the overall procedure of XAFS analysis from the preparation of soil samples to the analysis of data in X-ray absorption near edge structure (XANES) region and extended Xray absorption fine structure (EXAFS) region. The previous studies on application of XANES and EXAFS techniques in environmental soil science field are discussed and classified them according to metal(loid)s (As, Cd, Cu, Ni, Pb, and Zn). A significant number of previous studies of XAFS application in the environmental soil science field have focused on the identification of Pb chemical species in soil. Moreover, XANES and EXAFS techniques have been widely used to investigate the contamination source via identification of metal species. Similarly, these techniques were applied to identify the mechanisms of metal stabilization in soil after application of various amendments, phytoremediation, etc.

• Journal of the Mineralogical Society of Korea
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• v.27 no.1
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• pp.1-15
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• 2014

Probing the electronic structures of crystalline Mg-silicates at high pressure is essential for understanding the various macroscopic properties of mantle materials in Earth's interior. Quantum chemical calculations based on the density functional theory are used to explore the atomic configuration and electronic structures of Earth materials at high pressure. Here, we calculate the partial density of states (PDOS) and O K-edge energy-loss near-edge structure (ELNES) spectra for $MgSiO_3$ perovskite at 25 GPa and 120 GPa using the WIEN2k program based on the full-potential linearized projected augmented wave (FP-LPAW) method. The calculated PDOS and O K-edge ELNES spectra for $MgSiO_3$ Pv show significant pressure-induced changes in their characteristic spectral features and relative peak intensity. These changes in spectral features of $MgSiO_3$ Pv indicate that the pressure-induced changes in local atomic configuration around O atoms such as Si-O, O-O, and Mg-O length can induce the significant changes on the local electronic structures around O atoms. The result also indicates that the significant changes in O K-edge features can results from the topological densification at constant Si coordination number. This study can provide a unique opportunity to understand the atomistic origins of pressure-induced changes in local electronic structures of crystalline and amorphous $MgSiO_3$ at high pressure more systematically.

• Transactions on Electrical and Electronic Materials
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• v.12 no.2
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• pp.51-55
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• 2011

We investigated the etching characteristics of zinc oxide (ZnO) thin films deposited by the atomic layer deposition method. The gases of the inductively coupled plasma chemistry consisted of $Cl_2$, Ar, and $O_2$. The maximum etch rate was 40.3 nm/min at a gas flow ratio of $Cl_2$/Ar=15:5 sccm, radio-frequency power of 600 W, bias power of 200 W, and process pressure of 2 Pa. We also investigated the plasma induced damage in the etched ZnO thin films using X-ray diffraction (XRD), atomic force microscopy and photoluminescence (PL). A highly oriented (100) peak was present in the XRD spectroscopy of the ZnO samples. The full width at half maximum value of the ZnO sample etched using the $O_2/Cl_2$/Ar chemistry was higher than that of the as-deposited sample. The roughness of the ZnO thin films increased from 1.91 nm to 2.45 nm after etching in the $O_2/Cl_2$/Ar plasma chemistry. Also, we obtained a strong band edge emission at 380 nm. The intensities of the peaks in the PL spectra from the samples etched in all of the chemistries were increased. However, there was no deep level emission.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.913-918
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• 2014

Five mol % tungsten-doped tin oxide ($W_{0.05}Sn_{0.95}O_2$, TTO5) was prepared by co-precipitation of $SnCl_4{\cdot}5H_2O$ and $WCl_4$, followed by calcination at $1000^{\circ}C$. The as-prepared TTO5 was in the pure cassiterite phase with a particle size of ~50 nm and optical bandgap of 2.51 eV. Herein it was applied for the formation of TTO5/$TiO_2$ heterojunctions by covering the TTO5 surface with $TiO_2$ by sol-gel method. Under visible-light irradiation (${\lambda}{\geq}420$ nm), TTO5/$TiO_2$ showed a significantly high photocatalytic activity in removing gaseous 2-propanol (IP) and evolving $CO_2$. It is deduced that its high visible-light activity is caused by inter-semiconductor holetransfer between the valence band (VB) of TTO5 and $TiO_2$, since the TTO5 nanoparticle (NP) exhibits the absorption edge at ~450 nm and its VB level is located more positive side than that of $TiO_2$. The evidence for the hole-transport mechanism between TTO5 and $TiO_2$ was also investigated by monitoring the holescavenging reaction with 1,4-terephthalic acid (TA).

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.158-158
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• 2012

A new kind of organic-inorganic hybrid polymer, poly(tetraphenyl)silole siloxane (PSS), was invented and synthesized for realization of its unique charge trap properties. The organic portions consisting of (tetraphenyl)silole rings are responsible for electron trapping owing to their low-lying LUMO, while the Si-O-Si inorganic linkages of high HOMO-LUMO gap provide the intrachain energy barrier for controlling electron transport. Such an alternation of the organic and inorganic moieties in a polymer may give an interesting quantum well electronic structure in a molecule. The PSS thin film was fabricated by spin-coating of the PSS solution in THF organic solvent onto Si-wafer substrates and curing. The electron trapping of the PSS thin films was confirmed by the capacitance-voltage (C-V) measurements performed within the metal-insulator-semiconductor (MIS) device structure. And the quantum well electronic structure of the PSS thin film, which was thought to be the origin of the electron trapping, was investigated by a combination of theoretical and experimental methods: density functional theory (DFT) calculations in Gaussian03 package and spectroscopic techniques such as near edge X-ray absorption fine structure spectroscopy (NEXAFS) and photoemission spectroscopy (PES). The electron trapping properties of the PSS thin film of quantum well structure are closely related to intra- and inter-polymer chain electron transports. Among them, the intra-chain electron transport was theoretically studied using the Atomistix Toolkit (ATK) software based on the non-equilibrium Green's function (NEGF) method in conjunction with the DFT.

• Applied Biological Chemistry
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• v.41 no.2
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• pp.160-165
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• 1998

Current discriminating technique of rice variety is known to be not objective till this time because of depending on naked eye of well trained inspector. DNA finger print method based on genetic character of rice has been indicated inappropriate for on-site application, because the method need much labor and skilled expert. The purpose of this study was to develops the identification technique of polished rice varieties using CCD camera images. To minimize the noise of the captured image, thresholding and median filtering were carried out, and edge was extracted from the image data. Image data after pretreatment of normalize and FFT(fast fourier transform) were used for library model and feedforward backpropagation neural network model. Image processing technique using CCD camera could discriminate the variety of rice with high accuracy in case of quite different rice of shape, but the accuracy was reached at 85% in the similar shape of rice.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.934-940
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• 2010

The reduction of [$Os_3(CO)_{11}P(OMe)_3$] and subsequent ionic coupling of the reduced species with $[Ru({\eta}^5-C_5H_5)(CH_3CN)_3]^+$ resulted in the formation of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$] which can be converted to spiked tetrahedral cluster, [$HOs_3(CO)_{11}P(OMe)_3Ru_2({\eta}^5-C_5H_5)(C_5H_4)$] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite, $P(OMe)_3$, occupies an axial position on one of the two osmium atoms that is edge bridged by the $Ru(CO)_2({\eta}^5-C_5H_5)$ unit. By using the most probably geometry, the predicted infrared frequencies and $^1H$, $^{13}C$ and $^{31}P$ NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and -0.14 kcal/mol respectively.

• Bulletin of the Korean Chemical Society
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• v.29 no.1
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• pp.122-126
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• 2008

The magnetic properties of the organic/inorganic hybrid copper-methylenediphosphonate, Cu2(O3PCH2PO3) were examined by performing the spin dimer analysis based on the extended Hckel tight binding method. In Cu2(O3PCH2PO3) the CuO3 chains made up of edge-sharing CuO5 square pyramidal units are inter-linked by O-P-O bridges. The Cu-O-Cu superexchange interactions of the CuO3 chains are negligibly weak compared with the Cu-O…O-Cu super-superexchange interactions that occur between the CuO3 chains. The spin exchange interactions of Cu2(O3PCH2PO3) are dominated by three super-superexchange interactions, which leads to a three-dimensional antiferromagnetic spin lattice. The strongest spin exchange interactions form isolated spin dimers, which suggests that, to a first approximation, the magnetic properties can be described in terms of an isolated spin dimer model.

• Journal of Environmental Science International
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• v.25 no.11
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• pp.1555-1562
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• 2016

Concentrations of hydrogen sulfide in ambient air have been measured from January 2014 to June 2016 in a coastal area near the Ulsan National Industrial Complex. The measurement sites were 1 km, 2.6 km, 5.6 km, and 20 km away from a kraft pulp mill, which is located at the most southern edge of the complex. Concentrations above 0.4 ppb were monitored every 5 min and the highest concentration of the day was determined. From a total of 775 measurement days, hydrogen sulfide concentrations > 20 ppb were recorded on 36 and 38 days at the measurement site closest to the mill and the residential area 2.6 km away from the mill, respectively. At the site farthest from the mill, the concentrations were always 20 ppb lower than the malodor regulation for the residential area but sometimes higher than the odor recognition threshold for hydrogen sulfide. Although several emission sources of hydrogen sulfide have been published in the Pollutant Release and Transfer Register of Korea, the kraft pulp mill is considered to be the biggest contributor of atmospheric hydrogen sulfide in the southern coastal area of Ulsan.

• Journal of the Korean Chemical Society
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• v.29 no.1
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• pp.38-44
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• 1985

Photoreaction path for the monocyanochromium (Ⅲ) ion was inferred from the experimentally observed product ratio and theoretical analysis. The angular overlap model was used to analyze the d-orbital of various intermediates along a selected reaction coordinate and to determine quartet state energy level. A loss of equatorial ammine leads to pentacoordinated square pyramid with CN- ligand in an equatorial position. The SP(CNeq) intermediate undergoes a rearrangement by the N-Cr-CN bending. This process leads to a trigonal bipyramidal intermediate in which the CN- ligand is located in equatorial position. The subsequent association with a solvent molecule should probably proceed by lateral attack an one edge of the equatorial triangle. The assumption adopted above was consistent with experimental results.