• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• The Korean Journal of Malacology
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• v.24 no.3
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• pp.243-251
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• 2008

Analyses of UV-Vis spectrum and reflectance are useful tools to identify pearls of which color was naturally made or chemically changed. Contents of some trace elements of pearls by using ED-XRF may give us the information that the pearls were originated from marine shells or freshwater shells, and may give us whether the pearls were chemically treated or not. Three types of chemically untreated pearls, freshwater cultured, Akoya cultured and Tahitian cultured, were treated with silver nitrate. UV-Vis absorbance spectrum of Ag was changed after treatment, and reflectance of pearls was decreased. Absorbance of natural black colored Tahitian cultured pearls at 400, 500 and 700 nm was observed. Natural black colored freshwater cultured pearls showed two characteristic absorption patterns in UV-Vis spectra at 380-400, 480-500 nm. Unlike naturally black colored Tahitian cultured pearls, the absorption spectrum at 700 nm could not be found from black freshwater cultured pearls. Manganese was not detected in the pearls from marine shells, and strontium content of the pearls from marine cultured shells was higher than that from freshwater cultured shells. According to ED-XRF analysis, Ag contents of silver nitrate treated pearls increased as more time passed, because silver ion invaded to nacre layer of the pearls. Since Ag content of the black pearls known as untreated ranged under 0.1%, analysis of Ag content may used to distinguish the black pearls are treated or not in marketplace.

• Korean Journal of Mineralogy and Petrology
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• v.37 no.2
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• pp.13-22
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• 2024

X-ray absorption near-edge structure (XANES) spectroscopy can provide qualitative insights into the coordination chemistry of calcium (Ca) across a variety of geological materials. However, systematic studies on Ca K-edge XANES spectral features and the Ca coordination parameters are rare. This study investigated potential correlations between the spectral features of Ca K-edge XANES and the coordination parameters of Ca for selected Ca-bearing minerals (anorthite, aragonite, calcite, diopside, dolomite, grossular, monohydrocalcite, perovskite, and wollastonite), employing density functional theory (DFT) calculations. DFT calculations accurately reproduced the main features of their experimental Ca K-edge XANES spectra for representative silicates, carbonates, and titanates. No strong correlation was observed between XANES peak positions vs. Ca-O distances (or Ca coordination numbers). However, a significant correlation was noted between the peak intensity of post-edge peaks vs. the effective coordination number of Ca in minerals of similar chemical compositions. These results show the potential, yet limited, applicability of XANES spectra for molecular-level research of Ca-bearing geomaterials, and highlight the critical role of DFT computations in interpretating XANES spectra.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.07b
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• pp.965-967
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• 2003

Czochralski pulling method에 의해 성장된 고농도 도핑 Nd:LSB의 광학적 특성을 조사하였다. 결정 성장조건에 의해 달라지는 space group은 지금까지 C2/c, R32, Cc와 C2등 4가지가 보고되었으며, 기본적으로 6방정계의 구조를 가지고 비선형 광학 결정으로서의 특성을 보였다. x선 회절 분석계를 이용하여 구조를 분석하였고, 도핑 농도에 따른 형광 수명의 변화, 분산곡선 특성을 조사하였다. 또한 흡수 및 저온 형광 스펙트럼을 이용하여 도핑 농도 및 space group의 변화에 따른 에너지 준위의 변화를 관찰하고 비교하였다.

• Korean Journal of Optics and Photonics
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• v.6 no.4
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• pp.259-265
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• 1995

Antireflection coatings on optical lenses commertially available in domestic market are optically analyzed. Transmission spectra and reflection spectra are collected using spectrophotometers. The apparent absorption spectra around the absorption band edge are dominated by the substrate absorption. The reflection spectra and the apparent absorption spectra at visible region between 400nm and 700nm show very strong correlation to each other except a couple samples. The discrepency observed in the latters are due to an increased absorption in visible region by the substrate, which is negative effect of these samples. An antireflection coating consisted of $SiO_2/TiO_2/SiO_2/ZrO_2/Cr$ is made on c-Si substrate for spectroscopic ellispometry analysis. A film-by-film coating is accomplished and between each film deposition, ex-situ spectroscopic ellipsometry measurements are made. The analysis of the spectroscopic ellipsometry data reveals that the average film densities of $ZrO_2$ and $TiO_2$ reach only 80% of their respective packing densities and thick films are inhomogeneous along film growth direction. Discussions are made toward in-situ, real-time monitoring of the film growth so that a real-time feedback is possible to achieve a post-correction to minor deviations occured in the previous step. step.

• Korean Journal of Optics and Photonics
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• v.7 no.4
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• pp.357-362
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• 1996

The thickness and the spectrum of the complex refractive index in the region 1.5~4.5 eV, of an MNA/PMMA thin film fabricated by spin casting are determined. The film thickness and the refractive index in its transparent region is calculated by modeling the spectroscopic ellipsometry data. The extinction coefficient spectrum is obtained from the absorption spectrum in its non-transparent region. The best fit oscillator parameters of the classical Lorentz oscillator and a quantum mechanical oscillator are found. The complex refractive index spectrum by these oscillators are compared. The present technique can be applied to get the thickness and the complex refractive index of unknown polymer films and thus it will be useful in optical characterization of those films.

• Proceedings of the Optical Society of Korea Conference
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• 2000.08a
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• pp.122-123
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• 2000

혈중 성분, 또는 생체 시료와 빛의 상호작용에 관한 연구는 비침습적 정량분석, 또는 생체 조직의 상태 분석의 가능성을 의미하므로 많은 분야에서 연구가 진행되고 있다. 최근에는 원적외선 검출소자가 급속히 개발됨에 따라 원적외선(8~15$mu extrm{m}$)영역에서의 생체 시료 및 성분들의 정량적인 분석과 영상에 관한 연구가 큰 주목을 받고 있다. 그중 혈중 Glucose 성분의 정량분석에 관한 연구는 여러가지 분광법-특히 NIR 영역에서 흡수, 투과, ATR, NMR 등-으로 활발히 연구되고 있으며$^{1)}$ , 최근에는 FIR 영역에서 혈중 성분들이 특정한 흡수 봉우리를 가지고 있음이 확인되어 이 영역에서의 분광법과 정량 분석에 대한 관심이 고조되고 있다. 본 연구에서는 혈중 성분들의 원적외선 영역에서 빛과의 상호작용인 흡수 spectrum을 측정하여 정량분석에 대한 가능성을 확인하였다. 생체를 이루는 가장 기본인 물에 대한 흡수 spectrum의 연구를 먼저 수행하였고, 혈중 성분중 Glucose, Hb, Albumin 등의 수용액을 농도별로 흡수 spectrum측정을 하였다. (중략)

• Proceedings of the Korea Crystallographic Association Conference
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• 2003.05a
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• pp.10-10
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• 2003

EXAES 분석은 Normalized absorption spectrum의 Fourier transform을 기초로 분석되고 있기 때문에 EXAFS 분석에서의 R-space 분해능은 흡수 스펙트림에서 넓은 에너지 영역에서 EXAFS 신호가 얻어질수록 증가된다. 그러나 EXAFS 스펙트럼의 신호는 에너지가 증가함에 따라 지수적으로 감소하기 때문에 매우 한정된 범위의 스펙트럼이 측정되고 따라서 EXAFS 분석은 R-space에서의 분해능은 매우 제한적이다. 이것을 극복하기 위하여 신호 처리에서 Regularization방법을 도입하여 R-space에서의 분해능이 기존의 EXAES보다 현저히 증가될수 있음을 확인하였다.

• Analytical Science and Technology
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• v.12 no.1
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• pp.1-6
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• 1999

Copper(II) complex of piperidine dithiocarbamate (Pipdtc) was synthesized from the reaction of Cu(II) and piperidine dithiocarbamate. The possible structure of the complex was proposed on the basis of elemental analysis, molar conductivity, infrared spectroscopy, electronic absorption spectroscopy, and $^{13}C-NMR$ studies. The extraction of copper(II)-Pipdtc complex by carbon tetrachloride can be achieved in the pH range of 6.0~10. The solution of copper(II) with piperidine dithiocarbamate was bey Beer's law in the concentration up to ${\sim}8.0{\times}10^{-5}M$ at pH 9.0.

• Journal of the Korean Ceramic Society
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• v.38 no.1
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• pp.74-83
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• 2001

FHD(Flame Hydrolysis Deposition) 공정은 광통신에서 사용되는 수동형 집적광학소자를 제작하는 공정으로서, SiCl$_4$를 형성하는 방법이다. 이 FHD 공정은 화염 형성에 관여하는 장비의 조건에 따른 매우 다양한 공정인자에 의하여 박막의 조성이 결정되므로, 박막의 조성을 예측하는 것이 용이하지 않았다. 본 연구에서는 FHD 공정에서 첨가가스의 유량을 제어하여 박막의 조성 및 광학적 특성을 예측할 수 있는 공정 분석의 기초자료를 제공하기 위하여 FTIR과 ICP-AES를 이용하여 실리카 soot의 조성분석에 대한 연구를 수행하였다. FTIR 흡수스펙트럼을 통해 실리카 soot에 존재하는 Si-O, B-O, OH($H_2O$) 농도의 변화를 관찰할 수 있었으며, ICP-AES를 통해 B-O의 흡수스펙트럼의 변화를 B의 농도와 정량적으로 연관지을 수 있었다.