• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2358-2368
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• 2011

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, employing the B3LYP method and the LANL2DZ, 6-31G$^*$(LANL2DZ for Tc), 6-31G$^*$(cc-pVDZ-pp for Tc) and DGDZVP basis sets, have been performed to investigate the electronic structures and absorption spectra of the technetium-99m-labeled methylenediphosphonate ($^{99m}Tc$-MDP) complex of the simplest diphosphonate ligand. The bonding situations and natural bond orbital compositions were studied by the Mulliken population analysis (MPA) and natural bond orbital (NBO) analysis. The results indicate that the ${\sigma}$ and ${\pi}$ contributions to the Tc-O bonds are strongly polarized towards the oxygen atoms and the ionic contribution to the Tc-O bonding is larger than the covalent contribution. The electronic transitions investigated by TDDFT calculations and molecular orbital analyses show that the origin of all absorption bands is ascribed to the ligand-to-metal charge transfer (LMCT) character. The solvent effect on the electronic structures and absorption spectra has also been studied by performing DFT and TDDFT calculations at the B3LYP/6-31G$^*$(cc-pVDZ-pp for Tc) level with the integral equation formalism polarized continuum model (IEFPCM) in different media. It is found that the absorption spectra display blue shift in different extents with the increase of solvent polarity.

• Journal of the Korean Vacuum Society
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• v.8 no.1
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• pp.63-69
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• 1999

The characteristic parameters of high density plasma source (Helical Resonator) have been measured with Langmuir probe to get the plasma density electron temperature, ion current density, etc. Optical emission spectra of Si and SiCl have been analyzed in $Cl_2$$/poly-Si system to elucidate etching mechanism. In this system, the main reaction to remove silicon atoms on the surface is proceeding mostly through chemical reaction, not pure physical reaction. The emission intensity of SiCl (chemical etching product) increases much faster than Si (pure physical etching product) with increasing the concentration of impurities (P). This is due to the electron transfer from substrate to the surface via Si-Cl bond. As a result, Si-Cl bond becomes more ionic and mobile, therefore the Cl-containing etchant forms $SiCl_x$ with surface more easily. Consequently, for the removal of Si atom from poly silicon surface, the chemical etching is more favorable than physical etching with increasing P concentrations.

• Membrane Journal
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• v.13 no.2
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• pp.110-117
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• 2003

Sulfonated polyimides had been utilized and studied widely as available materials in chloro-alkali electrolysis, cationic exchange resins, and so on. However, a slow decrease in performance during experiments had been reported, which could be attributed to a loss of ionic conductivity related to either a continuous dehydration or polymer degradation. One of main reasons to account for the degradation of sulfonated polymers is the hydrolysis leading to polymer chain scission and decrement of molecular weight. Therefore, the objective of our study was to investigate possible imide cycle and additional ester bond cleavage connected with $SO_3$H presence under hydrated condition. In order to confirm and obtain as clear information as possible about breakages of bonds via $^1H\; and \;^{13}C$ NMR and IR spectroscopic analyses, our study was performed by model compound. Consequently, model compounds with both phthalic and naphthalenic imide ring and ester bonds were synthesized to evaluate the hydrolysis stability of sulfonated polyimide. The experiments were performed for prepared model compounds before and after aging in deionized water at $80^{\circ}C$ and were terminated by lyophilization technique. The aging products were finally analyzed by NMR and IR spectroscopy.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.219-219
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• 2012

The formation and thermal desorption behaviors of octanethiol (OT) SAMs on single crystalline Au (111) and polycrystalline Au, Ag, and Cu substrates were examined by X-ray photoelectron microscopy (XPS), thermal desorption spectroscopy (TDS), and contact angle (CA) measurements. XPS and CA measurements revealed that the adsorption of octanethiol (OT) molecules on these metals led to the formation of chemisorbed self-assembled monolayers (SAMs). Three main desorption fragments for dioctyl disulfide (C8SSC8+, dimer), octanethiolate (C8S+), and octanethiol (C8SH+) were monitored using TDS to understand the effects of surface morphology and the nature of metal substrates on the thermal desorption behavior of alkanethiols. TDS measurements showed that a sharp dimer peak with a very strong intensity on single crystalline Au (111) surface was dominantly observed at 370 K, whereas a broad peak on the polycrystalline Au surface was observed at 405 K. On the other hand, desorption behaviors of octanethiolates and octanethiols were quite similar. We concluded that substrate morphology strongly affects the dimerization process of alkanethiolates on Au surfaces. We also found that desorption intensity of the dimer is in the order of Au＞＞Ag＞Cu, suggesting that the dimerization process occurs efficiently when the sulfur-metal bond has a more covalent character (Au) rather than an ionic character (Ag and Cu).

• 한국전기화학회:학술대회논문집
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• 2005.07a
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• pp.383-390
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• 2005

Effect of applying a DC voltage on the interfacial reaction at the metal to zirconia interface was investigated utilizing an oxygen ionic conductivity of partially stabilized zirconia. The joining of copper rod and zirconia tube was carried out in Ar gas atmosphere at $1000^{\circ}C$. There are two type of the joining. The one is the reaction bond consisting of copper and zirconia was dominated by surface reaction with a undetectable very thin layer. It was found that copper elements were diffused to zirconia side, but that Zr ions were not diffused to copper side. These results mean application of a DC voltage to migrate oxygen to the copper-zirconia interface can oxidize metal at the copper-zirconia interface and the bonding reaction between zirconia and copper oxide may occur. The other is the reaction bonding was dominated by interdiffusion with a very thick interface layer. This result mean application of a DC voltage can reduce zirconia at the interface. The bonding reaction is to be an alloying between Zr and Cu.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3771-3776
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• 2013

1-Alkyl-3-methylimidazolium chloride-LiCl melts were prepared from the reaction of 1-alkyl-3-methylimidazolium chloride ([RMIm]Cl; R=allyl or n-butyl) and lithium chloride, and their ability to dissolve cellulose was evaluated. The solubility of cellulose was greatly increased to 320% when [RMIm]Cl was replaced by [RMIm][$LiCl_2$]. Dissolved cellulose in LiCl/[RMIm]Cl melts was successfully regenerated by adding water and LiCl/[RMIm]Cl melts were easily recovered by removing water. As supported by the computational results, the higher solubility of cellulose in [RMIm][$LiCl_2$] can be ascribed to the increased bond distance between anion and C(2)-H of the imidazolium ring compared with that in [RMIm]Cl, thereby resulting in the increased interaction between $[LiCl_2]^-$ and the hydroxyl groups of cellulose.

• Proceedings of the KIEE Conference
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• 2002.07c
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• pp.1515-1517
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• 2002

$MnO_2$ is used for the oxide electrode of electrochemical equipments because of its good electric conductivity and low oxygen overpotential. The effect of additives on the properties of $MnO_2$ has been investigated to enhance the electric conductivity and the stability in an acid solution. In this research, the effect of Ni addition on ${\beta}-MnO_2$ was studied by the theoretical quantum chemical method. The calculation was carried out by the discrete variation $X{\alpha}$ method, which is a sort of the first principle method and use Hatre-Fock-Slater approximation. The electron energy level, the density of state, the bond overlap population, the charge density distribution and the net ionic transfer between cations and anions were calculated and discussed. The used cluster model was $(Mn_{10}NiO_{44})^{-44}$.

• Journal of the Korean institute of surface engineering
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• v.45 no.6
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• pp.242-247
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• 2012

Yb-doped ITO (ITO:Yb) films were deposited on unheated non-alkali glass substrates by magnetron cosputtering using two cathodes (DC, RF) equipped with the ITO and $Yb_2O_3$ target, respectively. The composition of the ITO:Yb films was controlled by adjusting the RF powers from 0 W to 480 W in 120 W steps with the DC power fixed at 70 W. The ITO:Yb films had a higher crystallization temperature ($200^{\circ}C$) than that of the ITO films ($170^{\circ}C$), which was attributed to both larger ionic radius of $Yb^{3+}$ and higher bond enthalpy of $Yb_2O_3$, compared to ITO. This amorphous ITO:Yb film post-annealed at $170^{\circ}C$ showed a resistivity of $5.52{\times}10^{-4}{\Omega}cm$, indicating that a introduction of Yb increased resistivity of the ITO film. However, these amorphous ITO:Yb films showed a high etching rate, fine pattering property, and a very smooth surface morphology above the crystallization temperature of the amorphous ITO films (about $170^{\circ}C$). The transmittance of all films was >80% in the visible region.

• Korean Journal of Crystallography
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• v.14 no.1
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• pp.16-23
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• 2003

The electronic structure and chemical bonding of β-MnO₂ were theoretically investigated by DV-X/sub α/ (the discrete variation X/sub α/) method. which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The calculations on several cluster models having different sizes were carried out for the determination of a model suited for analyzing bulk state. The Mn/sub 15/O/sub 56/ model was selected as a sufficiently suitable model for the calculation of electronic state and chemical bonding by the comparison of the calculated XPS (X-ray photo-electron spectrum) and experimentally measured XPS. By using this model, the electron energy level, the density of state, the bond overlap population, the charge density distribution, and the net ionic transfer between cations and anions were calculated and discussed.

• Journal of the Korean Ceramic Society
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• v.17 no.2
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• pp.61-68
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• 1980

The effect of the addition of various fluoreides on the mullitization of Korean crude kaolin was studied by X-ray powder diffraction and scanning electron microscopic methods. Kaolin without any addition of fluoreides began to be transformed into the mullite at 1, 10$0^{\circ}C$. Mullite peaks were discernible in the X-ray diffraction patterns of the specimens which contained fluorides equivalent to about 2 wt % fluorine, and which were sintered at 1, 05$0^{\circ}C$. The higher the concentration of fluorine in kaolin, the lower was the initiatinig temperature of mullitization. Experiments , for example, showed that mullite could be formed at 95$0^{\circ}C$ from kaolin mixed with 3.4% fluorine. Of the fluoride, addtives, sodiumsiliconfluoride $(Na_2SiF_6)$ was must effective in mullite formation of kaolin. In order of accelerating mullitization, the fluorides except $Na_2SiF_6$ could be placed in following sequence ; (1) sodium (NaF) (2) aluminium$(AlF_3)$ (3)potassium(KF) (4) ammonium$(NH_4F)$ (5) magnesium$(MgF_2)$ (6) calcium$(CaF_2)$. It was considered that the intrinsic characteristics of fluorides, such as size of ionic radiu, charge , bond strength between cation and anion, and electronegativity of cation affected millitization of halloysite, a main constituent mineral of kaolin.