• Bulletin of the Korean Chemical Society
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• 제32권7호
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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.

• 한국진공학회지
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• 제8권1호
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• pp.63-69
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• 1999

고밀도 플라즈마 source인 helical resonator의 특성을 알기 위해 Langmuir probe를 사용하여 특성 변수들-플라즈마 밀도, 전자 온도, 이온 전류 밀도-의 값을 측정하였다. 또한 $Cl_2$/poly-Si 시스템에서의 식각반응 메카니즘을 규명하기 위해 Si와 SiCi의 에미션 시그날을 분석하였다. $Cl_2$/poly-Si 식각 시스템계에서는 화학식각에 의한 반응이 물리식각에 의한 반응보다 주됨을 알 수 있다. 또한 폴리 실리콘 내의 불순물 P농도가 증가함에 따라 식각의 화학반응 산출물인 SiCl의 양이 물리식각 산출물인 Si의 양보다 급격히 증가하는 양상을 보였다. 이는 표면 반응중 형성된 Si-Cl 결합을 통해 실리콘 내부의 전자들이 Cl쪽으로 이동함으로써 Si-Cl은 더욱 유동적이며 이온화된 특성을 갖게 되고, 따라서 $Cl_2\;^+$/와 같은 에천들이 표면에 흡착될 확률이 커져 $SiCl_x$의 형성을 용이하게 하기 때문으로 생각된다. 즉 불순물 P농도가 증가함에 따라 표면의 Si를 제거하는데는 물리식각보다 화학시각이 더욱 큰 역할을 하는 것으로 밝혀졌다.

• 멤브레인
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• 제13권2호
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• pp.110-117
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• 2003

술폰화 폴리이미드는 클로로알칼리 전기분해, 양이온교환수지 및 연료전지용 고분자진해질막 등과 같은 많은 응용에 있어 유용한 재료로서 연구되어지고 있다. 그러나, 이러한 응용이 이루어지는 과정에 있어서 시간에 따라 연속적인 탈수공정이나 고분자의 분해에 따른 성능 감소 등이 보고되었다. 술폰화 고분자 분해의 주요 원인 중 하나로서 고분자 분자량의 감소 및 고분자 사슬의 절단으로 이끌어지는 가수분해를 들 수 있다. 따라서, 본 연구의 목적은 수화조건 하에서의 $-SO_3$H와 연결된 이미드 사이클과 부가적인 에스테르 결합의 분해를 조사하는 데 있다. 사슬의 분리에 대해 가능한 정확한 정보를 얻고 이를 확인하기 위해서는 $^1H$ 및 $^{13}C$ NMR, FT-IR 분석을 이용했으며, 또한 보다 편리한 분석을 위해서 model compound를 사용하여 실험을 수행하였다. 결과적으로, 술폰화 폴리이미드의 수화안정성을 평가하기 위해서 프탈계 및 나프탈렌계 이미드 고리와 에스테르 결합을 갖는 model compound를 합성하였고, 제조된 model compound를 이용하여 $80^{\circ}C$ 초순수 하에서 aging 실험을 수행하였고, lyophilization technique을 사용하여 반응을 중지시켰다. Aging된 product는 NMR, FT-IR spectroscopy를 이용하여 분석하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2012년도 제43회 하계 정기 학술대회 초록집
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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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• 한국전기화학회 2005년도 수소연료전지공동심포지움 2005논문집
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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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• 제34권12호
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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.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2002년도 하계학술대회 논문집 C
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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 $(Mn_{10}NiO_{44})^{-44}$.

• 한국표면공학회지
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• 제45권6호
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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.

• 한국결정학회지
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• 제14권1호
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• pp.16-23
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• 2003

β-MnO₂ 전자상태와 화학결합을 하트리-폭-슬레이터 근사를 사용하는 제 1원리 분자 궤도법의 일종인 DV-X/sub α/ 법에 의해 이론적으로 조사하였다. 벌크상의 β-MnO₂에 대한 상태를 해석하기에 적합한 클러스터 모델을 결정하기 위하여, 여러 가지 다른 크기를 지닌 수종의 클러스터 모델들에 대한 계산을 행하였다. 실험적으로 측정된 XPS와 이론적으로 계산된 XPS를 비교함으로써, Mn/sub 15/O/sub 56/ 모델이 β-MnO₂의 전자 상태와 화학 결합을 계산하기에 가장 적합한 모델임을 결정하였다. 이 모델을 사용하여 에너지 준위, 상태 밀도, 유효 공유 결합 전하, 유효 전하, 전자 밀도 분포를 구하고, 이에 대한 고찰을 행하였다.

• 한국세라믹학회지
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• 제17권2호
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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.