• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.467-471
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• 2014

유기 반도체 물질로서 활발히 연구되고 있는 CuPC의 기체 및 고체상에 대한 전자구조 분석을 진행하였다. CuPC는 기체상에서는 4 eV 이상의 큰 HOMO-LUMO gap을 가지고 있지만 고체가 되면 ~2 eV 정도의 gap을 나타내게 된다는 것을 밝혔다. 특히 GW 계산을 이용하여 고체에서 전자의 screening 효과는 IP와 EA를 기체에 비해 상당히 변화시킨다는 것을 알아냈고 이는 CuPC와 같은 유기 분자로 이루어진 고체의 전자구조 결정에 polarizable medium을 잘 기술하는 것이 중요한 역할을 한다는 것을 발견하였다.

• Bulletin of the Korean Chemical Society
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• v.34 no.1
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• pp.201-206
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• 2013

The second-order rate constants have been measured spectrophotometrically for the reactions of paraoxon 1 and parathion 2 with a series of alicyclic secondary amines, $OH^-$ and $HOO^-$ ions in $H_2O$ at $25.0{\pm}0.1^{\circ}C$. A linear Br${\o}$nsted-type plot with ${\beta}_{nuc}$ = 0.40 was obtained for the reactions of 1 with amines and $OH^-$. The reaction has been concluded to proceed through a concerted mechanism. $HOO^-$ deviates positively from the linear Br${\o}$nsted-type plot, implying that the ${\alpha}$-effect is operative. The magnitude of the ${\alpha}$-effect ($k_{HOO^-}/k_{OH^-}$) was found to be ca. 55 for the reaction of 1 and 290 for that of parathion 2, indicating that $HOO^-$ is highly effective in decomposition of the toxic phosphorus compounds although it is over 4 $pK_a$ units less basic than $OH^-$. Among the theories suggested as origins of the ${\alpha}$-effect (e.g., TS stabilization through an intramolecular Hbonding interaction, solvent effect, and polarizability effect), polarizability effect appears to be the most important factor for the ${\alpha}$-effect in this study, since the polarizable $HOO^-$ exhibits a larger ${\alpha}$-effect for the reaction of the more polarizable substrate 2.

• Proceedings of the KIEE Conference
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• 1995.07c
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• pp.1242-1244
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• 1995

The dielectric and polarizable properties of $0.9Pb_{1-x}La_x({Mg}_{1/3}Nb_{2/3})O_3-0.1PbTiO_3$ (x=0,1,2,3,4,5) have been investigated. The temperature-dependant electrostictive characteristics of 0.9PMN-0.1PT relaxor ferroelectric system were improved by enhencing the extent of the diffuse phase transition(DPT). This was achieved using PMN-PTceramics by the partial substitution of La at the Pb site. The curie temperature and the maximum dielectric permittivity decreased by substituting La and the electric field-related hysteresis phenomena decreased with increasing La substitution amount.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1403-1408
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• 2014

The cycloaddition reactions of the N-heterocyclic carbene boryl azide with methyl acrylate, butenone, and hexafluoropropene have been investigated theoretically. Solvent effects on these reactions have been explored by calculation that included a polarizable continuum model (PCM) for the solvent (C6H6). The title reaction could produce 4- and 5-substituted 1,2,3-triazolines, respectively. The reaction systems have the higher chemical reactivity with the low barriers and could be favored. Yet the smaller differences have been found to occur in energetics, and the cycloaddition reactions occur for s-trans conformations over s-cis conformations. The calculations indicated that the cycloaddition reaction of the alkenes have certain regioselectivity.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.797-801
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• 2003

One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

• Interaction and multiscale mechanics
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• v.1 no.4
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• pp.467-476
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• 2008

In this work, a nano-size rocksalt crystal (magnesium oxide) is considered as a continuous collection of unit cells, while each unit cell consists of discrete atoms; and modeled by a multiscale concurrent atomic/continuum field theory. The response of the crystal to an electromagnetic (EM) wave is studied. Finite element analysis is performed by solving the governing equations of the multiscale theory. Due to the applied EM field, the inhomogeneous motions of discrete atoms in the polarizable crystal give rise to the change of microstructure and the polarization wave. The relation between the natural frequency of this system and the driving frequency of the applied EM field is found and discussed.

• Electrical & Electronic Materials
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• v.11 no.10
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• pp.94-99
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• 1998

Suitable replacement materials for ultrathin SiO2 in deeply scaled MOSFETs such as lattice polarizable films, which have much higherpermittivities than SiO2, have bandgaps of only 3.0 to 4.0 eV. Due to these small bandgaps, the reliability of these films as a gate insulator is a serious concern. Ramped voltage, time dependent dielectric breakdown, and hot carrier effect measurements were done on 190 layers of TiO2 which were deposited through the metal-organic chemical vapor deposition of titanium tetrakis-isopropoxide (TTIP). Measurements of the high and low frequency capacitance indicate that virtually no interface state are created during constant current injection stress. The increase in leakage upon electrical stress suggests that uncharged, near-interface states may be created in the TiO2 film near the SiO2 interfacial layer that allow a tunneling current component at low bias.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2382-2388
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• 2007

A series of dimethine cyanine dyes were synthesized in a fast, efficient and high yield by the condensation of quaternary salts with 1H-indole-3-carbaldehyde in the presence of piperidine under solvent-free microwave irradiation. The products were identified by 1H NMR, IR, UV-Vis spectra and elemental analysis. The absorption and fluorescence properties of these dyes were investigated both experimentally and theoretically. Calculations performed at a combination of time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) reproduced the π-π* type absorption bands of the dyes. Regression analysis was used for studying theoretical results of the absorption maxima in different solvents. Compared with experimental counterparts, estimated overall uncertainties in the absorption maxima were about ±2%.

• Journal of the Korean Ceramic Society
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• v.34 no.5
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• pp.500-504
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• 1997

Perovskite Pb0.7Ba0.3Zn1/3Nb2/3O3 substituted with 0.3 mole fraction for Pb-site in PbZn1/3Nb2/3O3 relaxor and pyrochlore Pb1.83Ba0.29Zn1.71Nb2/3O6.39 were mixed and dielectric characteristics of this composites were investigated. Percolation limit of perovskite phase, which was determined by microstructural observation in the composite as an isolation of perovskite phase from pyrochlore matrix, was 28.9-47.5 vol%. Ferroelectric phase transition below percolation limit depends on a parameter which affects the propagation of lattice vibration between isolated perovskite phase and pyrochlore matrix. Therefore, it is believed that ferroelectric lattice vibration of isolated perovskite phase could be transfered to pyrochlore matrix when the oxygen octahedra are linked in 3-dimension and highly polarizable Pb2+ ions are contained in both phases.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2003.06a
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• pp.1135-1138
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• 2003

ERFs(Electrorheological Fluids) arc a complex system consisting of polarizable particles and insulation liquid. When an external electric field is applied to ERFs, its apparent viscosity increases dramatically. This phenomenon is called the ER effect. Generally, the behavior of ERFs has been modeled on those of Bingham fluids. But the behavior of ERFs differs from those of Bingham fluids in many respects. In the paper, ER effect concerning flow mode of ERFs is analyzed experimentally. According to several flow conditions, the change of ER effect is presented and visualized. A new modeling methodology of ER effect to reduce the modeling error is presented.