• 대한화학회지
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• 제59권1호
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• pp.9-17
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• 2015

풀러렌(fullerene)의 내부에 캡슐화될 수 있는 물 분자의 수와 물 분자들이 증가함에 따라 풀러렌의 안정적인 구조에 미치는 영향을 조사하기 위해 밀도 범함수 이론(density functional theory, DFT)을 이용하여 풀러렌-물 클러스터$(H_2O)_n@C_{60}$, (n=1-10)의 구조 변화에 따른 열역학적 안정성 및 결합에너지를 계산하였다. 각각의 구조들에 대해서 여러 이론 수준에서 최적화하였으며 진동주파수를 계산하여 가장 안정한 구조를 조사하고 IR 스펙트럼을 예측하였다. 또한 풀러렌 내의 물 분자 수가 증가함에 따른 수소결합의 세기 변화를 순수한 물 클러스터$(H_2O)_n$, (n=1-6)의 수소결합과 비교 분석하였다.

• Journal of Korean Society for Atmospheric Environment
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• 제10권E호
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• pp.332-342
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• 1994

40가지 이상의 대기중 화학성분과 기상조건이 1988년 5월과 6월 사이의 MLOPEX기간 동안 동시 측정되었다. MLOPEX의 기본 목표는 인간의 직접적 오염을 받지 않는 청정 대류권(free tropo-sphere)에 위치한 Mauna Loa(Hawaii) 관측소에서 대기중 여러 화학 물질들의 배경 농도들을 파악하고 그들의 상관관계를 규명하며, 그 결과를 광화학적 모델에 적응하여 모델의 적합성과 보완점을 이해하는 것이었다. 예상과는 달리 청정 대류권내에서도 상당히 복잡하고 다양한 농도의 변화를 보여 모델에 적용시킬 배경농도를 단순히 평균값으로 결정 하기에는 어려움이 있었다. 이 연구에서는 cluster와 factor 분석의 통계적 방법을 이용하여 MLOPEX 기간동안 관측소에 나타난 기단(airmass)의 특성을 분류하고, 그 중 청정대기를 대표할 수 있는 농도를 결정하는 것이다. cluster 분석방법은 13가지 분석변수(variable)들을 크게 3가지의 그룹; (1)상대적으로 깨끗하고 오래된 공기를 대표하는 변수들 (2)인위적인 오염을 지시하는 변수들 (3)주위 해양과 화산의 영향을 나타내는 변수들로 분리하였다. 또 factor분석에 의해서는 (1)화산 영향 대기 (2)성층권 대기 (3)오염된 대기경계층 공기(boundary-lay-er air) (4)광화학적 연무(haze) (5)해양성 대기경계층 공기 (6)해양성 청정공기들로 분류되었다. 이 결과를 가지고 계산한 Mauna Loa 관측소의 청정공기 배경농도와 조건값들은 다음과 같다. : $O_3$(41$\pm$10ppbv), HN $O_3$(94 $\pm$ 45pptv), N $O_3$$^{-}$(16 $\pm$ 10pptv), S $O_4$= (60 $\pm$ 0pptv), N $H_4$$^{＋}$ (71 $\pm$ 6pptv), $Na^{＋}$(5 $\pm$ 1pptv), PAN(13 $\pm$9pptv), MeN $O_3$(methyl nitrate, 3.5 $\pm$ 1.5pptv), 2- butyl N $O_3$(0.6$\pm$0.1pptv), $H_2O$$_2$(1015$\pm$44pptv), $C_2$C $l_4$(3.3$\pm$0.1pptv), 응결핵(249$\pm$13$cm^{-3}$), 이슬점온도(-8.5 $\pm$ 5.3$^{\circ}C$).

• Bulletin of the Korean Chemical Society
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• 제20권12호
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• pp.1399-1408
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• 1999

Geometrical structures for the dimerization of (NO)₂ from (NO + NO) have been calculated using ab initio Har-tree-Fock (SCF), second-order Møller-Plesset perturbation (MP2), and coupled cluster with the single, double, and triple substitution [CCSD(T)] methods with a triple zeta plus polarization (TZP) basis set including diffuse Rydberg basis functions. The structure of (NO)₂ can be described by two interactions (N…N, N…O). One is the ONNO structure with an (N…N) interaction. In this structure, acyclic cis-ONNO with $C_{2v}$-symmetry, acyclic trans-ONNO with $C_{2h}$, and cyclic ONNO with trapezoidal structure ($C_{2v}$) are optimized at the MP2 level. The other structure is the ONON structure with an (N…O) interaction. In the structure, acyclic cis-ONON with Cs$^{-symmetry}$ and cyclic ONON of the rectangular ($C_{2h}$), square $(D_{2h})$, rhombic $(D_{2h})$, and parallelogramic $(D_{2h})$ geometries are also optimized. It is found that acyclic cis-ONNO (¹A₁) is the most stable structure and cyclic ONNO (³A₁) is the least stable. Acyclic trans-ONNO (³A₁) with an (N…N) interaction, acyclic trans-ONON and bicyclic ONON $(C_{2v})$ with (N…O) interaction, and acyclic cis- and trans-NOON with an (O…O) interaction can not be optimized at the MP2 level. Particularly, acyclic trans-ONNO with $C_{2h}$-symmetry can not be optimized at the CCSD(T) level. Meanwhile, acyclic NNOO (¹A₁, $C_s)$ and trianglic NNOO (¹A₁,$C_{2v})$ formed by the (O…N) interaction between O₂ and N₂ are optimized at the MP2 level. The binding energies and the relative energy gaps among the isomers are found to be relatively small./sec. Spiral CT scans during the arterial phase were obtained 35 seconds after the injection of contrast medium. CT findings of 78 lesions less than 4cm in diameter were correlated with angiographic findings. Results : The attenuation of lesions was high(n = 69), iso(n = 5), and low(n = 4) compared with liver parenchyma during the arterial phase of spiral CT. In lesions with high-, iso-, and low-attenuation during the arterial phase of spiral CT, hypervascularity on angiograms was found in 63 of 69(91.3%), three of five(60%), and three of four lesions(75%), respectively. Six lesions with high-attenuation on the arterial phase of spiral CT were not seen on angiography. Two iso-attenuated and one low-attenuated lesion were hypovascular on angiograms. Conclusion : The results of this study suggest that with some exceptions there was good correlation between the arterial phase of spiral CT and angiography.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1998년도 제14회 학술발표회 논문개요집
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• pp.87-89
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• 1998

The Y2O3 films on Si(111) was grown by ionized cluster beam depposition (ICBD) in ultrahigh-vacuum (UHV). The acceleration voltage and oxygen ppartial ppressure were fixed at 5 kV and 2$\times$10-5 Torr resppectively. The substrate tempperature was varied from 10$0^{\circ}C$ to $600^{\circ}C$ in order to find the deppendence of crystallinity of Y2O3 films on the substrate tempperature. The crystallinity of the films with the substrate tempperature studied using x-ray diffraction (XRD) and Rutherford backscattering sppectroscoppy (RES). Surface crystallinity and surface morpphology of the films were also investigated using the reflection high-energy electron diffraction (RHEED) and atomic force microscoppe (AFM) resppectively. The films grown at the substrate tempperature below 50$0^{\circ}C$showed the ppoly-crystalline structure of oxygen deficiency. On the contrary the single-crystalline structure was obtained at the substrate tempperature over 50$0^{\circ}C$ and the stochimetry was gradually matched as increasing the substrate tempperature. The surface morpphology showed the increase of the surface roughness as the substrate tempperature was increased upp to 50$0^{\circ}C$ The crystallinity of the film was not good and the minimum channeling yield $\chi$min was measured at 0.91 The stochiometric and high crystallinine film (surface $\chi$min=0.25) was obtained as the substrate tempperature increased upp to 60 $0^{\circ}C$ which indicate the tempperature was sufficient to migrate the depposited atom.