• Bulletin of the Korean Chemical Society
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• 제18권1호
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• pp.23-27
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• 1997

The luminescence and excitation spectra of [Cr(trans-diammac)](ClO4)3 (trans-diammac=trans-6, 3-dimethyl-l, 4, 8, 11-tetraazacyclotetradecane-6, 13-diamine) taken at 77 K are reported. The mid and far-infrared spectra at room-temperature are also measured between 4000 cm-1and 50 cm-1. In the excitation spectrum the 2Eg components are splitted by 102 cm-1. Using the observed electronic transitions, a ligand field analysis was performed to determine more detailed bonding properties of the coordinated atoms toward chromium(Ⅲ). According to the results, we can confirm that the six nitrogen atoms have a strong σ-donor character, and the trans-diammac secondary amine has a greater value of eσ than does the primary amine.

• Bulletin of the Korean Chemical Society
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• 제14권1호
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• pp.118-122
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• 1993

The 77 K luminescence and excitation spectra, room-temperature FT-infrared and visible absorption spectra of a newly prepared complex cis-[Cr(cyclam)(pn)]$(ClO_4)_3$, where cyclam and pn represent 1,4,8,11-tetraazacyclotetradecane and 1,2-propanediamine respectively, have been measured. Absorption maximum of the first spin-allowed transition in the electronic absorption spectra of cis-[Cr(cyclam)(pn)]$^{3+}$ and cis-[Cr(cyclam)(en)]$^{3+}$ appears at nearly the same position. The two spin-allowed and six spin-forbidden electronic transitions are assigned from the visible absorption and excitation spectra. It is also shown that the zero phonon line in the excitation spectrum splits into two components by 50 cm$^{-1}$.

• 한국전기전자재료학회논문지
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• 제33권5호
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• pp.393-399
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• 2020

A series of phosphors, SrWO₄:5 mol% Dy³⁺, SrWO₄:5 mol% Sm³⁺, and SrWO₄:5 mol% Dy³⁺:x Sm³⁺ (x＝1~15 mol%), were prepared using a facile co-precipitation. The crystal structure, morphology, photoluminescence properties, and application in anti-counterfeiting fields were investigated. The crystalline structures of the prepared phosphors were found to be tetragonal systems with the dominant peak occurring at the (112) plane. The excitation spectra of the Dy³⁺ singly-doped SrWO₄ phosphors were composed of an intense charge-transfer band centered at 246 nm in the range of 210~270 nm and two weak peaks at 351 nm and 387 nm due to the ⁶H_15/2→⁶P_7/2 and ⁶H_15/2→⁴I_13/2 transitions of Dy³⁺ ions, respectively. The wavelength of 246 nm was optimum for exciting the luminescence of Dy³⁺ and Sm³⁺ co-doped SrWO₄ phosphors. The emission spectra consisted of two intense blue and yellow emission bands at 480 nm and 573 nm corresponding to the ⁴F_9/2→⁶H_15/2 and ⁴F_9/2→⁶H_13/2 transitions of Dy³⁺, and two strong emission peaks at 599 nm and 643 nm originating from the ⁴G_5/2→⁶H_7/2 and ⁴G_5/2→⁶H_9/2 transitions of Sm³⁺, respectively. As the concentration of Sm³⁺ ions increased, the emission intensities of Dy³⁺ rapidly decreased, while the emission intensities of Sm³⁺ gradually increased. These results suggest that the color of the emission light can be tuned from yellow to white by changing the concentration of Sm³⁺ ions at a fixed 5 mol% Dy³⁺. Furthermore, the fluorescent security inks were synthesized for use in anti-counterfeiting applications.

• 한국자기학회지
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• 제21권2호
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• pp.56-60
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• 2011

준강자성체(ferrimagnet) $Fe_3O_4$를 기반 물질로 하여 주기율표 상에서 Fe와 인접한 전이금속 원소 T(= V, Cr, Mn)가 도핑된 삼원화합물($T_{0.2}Fe_{2.8}O_4$) 박막 시료들을 제작하여 그 광학적 성질을 1~8 eV 범위 내에서 분광타원해석법(spectroscopic ellipsometry)을 이용하여 측정하고 $Fe_3O_4$에서의 결과와 비교하였다. V, Cr, Mn 도핑 시 선호되는 스피넬(spinel) 구조 상의 양이온 자리(site) 및 이온수(ionicity)와 연관된 전자구조 상의 변화에 근거하여 삼원화합물과 $Fe_3O_4$의 흡수 스펙트럼 차이의 원인을 분석하였다. $Fe_3O_4$ 및 전이금속 도핑된 화합물들에서 관측된 광학적 흡수 스펙트럼은 주로 Fe 이온의 d 전자가 관련된 이온 간의 전하이동전이(charge-transfer transition)에 의하여 발생하는 에너지 폭이 넓은 흡수구조들의 기여에 의한 것으로 해석된다. 또한, 흡수 스펙트럼에서 관측된 좁은 에너지 폭의 구조들은 사면체 자리에 존재하는 $Fe^{3+}(d^5)$ 이온 내의 d 전자들에 의한 결정장 전이(crystal-field transition)에 기인한 것으로 해석된다. 이와 같은 전이들과 관련된 전자상태들을 스핀편극된 $Fe_3O_4$ 전자구조를 토대로 기술하였다.

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.

• 한국전기전자재료학회논문지
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• 제30권2호
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• pp.86-90
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• 2017

This work reports the phase-change behavior and thermal stability of doped GeSbTe/GeSbTe bilayers. We prepared the bilayers using RF sputtering, and annealed them at annealing temperature ranging from $100^{\circ}C$ to $400^{\circ}C$. The sheet resistance of the bilayer decreased and saturated with increasing annealing temperature, and the saturated value was close to that of pure GeSbTe film. The surface of the bilayer roughened at $400^{\circ}C$, which corresponds to the surface roughening of doped GeSbTe film. Mixed phases of face-centered cubic and hexagonal close-packed crystalline structures were identified in the bilayers annealed at elevated temperature. These results indicate that the phase-change behavior of the bilayer depends on the concurrent phase-transitions of the two GeSbTe-based films. The dopants in the doped GeSbTe film were diffused out at annealing temperatures of $300^{\circ}C$ or higher, which implies that the thermal stability of the bilayer should be considered for its application in phase-change electronic devices.

• Journal of Electrical Engineering and Technology
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• 제11권4호
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• pp.829-838
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• 2016

This paper focuses on the engineering trade-offs in designing capacitor voltage balancing schemes for modular multilevel converters (MMC) HVDC: regulation performance and switching loss. MMC is driven by the on/off switch operation of numerous submodules and the key design concern is balancing submodule capacitor voltages minimizing switching transition among submodules because it represents the voltage regulation performance and system loss. This paper first introduces the state-of-the-art MMC-HVDC submodule capacitor voltage balancing methods reported in the literatures and discusses the trade-offs in designing these methods for HVDC application. This paper further proposes a submodule capacitor balancing scheme exploiting a control signal to flexibly interchange between the on-state and the off-state submodules. The proposed scheme enables desired performance-based voltage regulation and avoids unnecessary switching transitions among submodules, consequently reducing the switching loss. The flexibility and controllability particularly fit in high-level MMC HVDC applications where the aforementioned design trade-offs become more crucial. Simulation studies for MMC HVDC are performed to demonstrate the validity and effectiveness of the proposed capacitor voltage balancing algorithm.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.132.2-132.2
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• 2013

Electrons in graphene make ballistic transport with very high mobility (${\sim}2{\times}105 $cm2V-1s-1), which holds promises for applications in fast electronic devices. However, such expectations have been hampered by the semi-metallicity or zero bandgap of graphene, which makes it impossible to completely turn off graphene transistor devices. Here, we report the observations of local bandgap modulations in Moir$\acute{e}$ patterned graphene on metal substrates using scanning tunneling microscopy and spectroscopy. The Moir$\acute{e}$ patterned graphene was made by combinations of self-assembly processes, and they showed additional electronic states that could be interpreted as sub-band states. Our experimental observations could be explained with orbital transitions of carbon atoms from sp2 to sp3, as supported by our density functional theory calculation results. Our findings will add new poweful components for device applications.

• 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.

• Bulletin of the Korean Chemical Society
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• 제31권7호
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• pp.1875-1880
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• 2010

A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.