• Title/Summary/Keyword: chemical states

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Multichannel Quantum Defect Theory Analysis of Overlapping Resonance Structures in Lu-Fano Plots of Rare Gas Spectra

  • Lee, Chun-Woo;Kong, Ja-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.30 no.8
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    • pp.1783-1792
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    • 2009
  • Although overlapping resonances have been studied extensively in conventional resonance theories, there have not been many studies on them in multichannel quantum defect theories (MQDT). In MQDT, overlapping resonances occur between the channels instead of states, which pose far greater difficulty. Their systematic treatment was obtained for cases involving degenerate closed channels by applying our previous theory, which decouples background scattering from the resonance scattering in the MQDT formulation. The use of mathematical theory on con-diagonalization and con-similarity was essential for handling the non-Hermitian symmetric complex matrix. Overlapping resonances in rare gas spectra of Ar, Kr and Xe were analyzed using this theory and the results were compared with the ones of the previous alternative parameterizations of MQDT which make the open-open part $K^{oo}$ and closed-closed part $K^{cc}$ of reactance submatrices zero. The comparison revealed that separation of background and resonance scatterings achieved in our formulation in a systematic way was not achieved in the representation of $K^{oo}\;=\;0\;and\;K^{cc}$ = 0 when overlapping resonances are present.

Heterocyclic Nonlinear Optical Chromophores Composed of Phenothiazine or Carbazole Donor and 2-Cyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran Acceptor

  • Cho, Min-Ju;Kim, Ja-Youn;Kim, Jae-Hong;Lee, Seung-Hwan;Dalton, Larry R.;Choi, Dong-Hoon
    • Bulletin of the Korean Chemical Society
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    • v.26 no.1
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    • pp.77-84
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    • 2005
  • We prepared the new nonlinear optical chromophores that show fairly high microscopic nonlinearity through intramolecular charge transfer. Phenothiazine and carbazole units played an important role to contribute high electron donability and connect the resonance pathway via conjugative effect in the cyclized ring beside the aromatic ring. Theoretical calculation, electrochemical analysis, and absorption spectroscopic study gave us useful information about the energy states and microscopic nonlinearities of two serial chromophores. We compared the microscopic nonlinearities of four chromophores with the conjugation length and electron donability in the push-pull type NLO chromophores. The effect of gradient donability and lengthening the conjugation were investigated on the electronic state and microscopic nonlinearity.

Construction of Inverse Photoemission Spectrometer and Its Application (역광전자분광기의 제작 및 그 응용)

  • Kim, Jeong-Won;Kim, Se-Hun
    • Journal of the Korean Chemical Society
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    • v.40 no.12
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    • pp.719-723
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    • 1996
  • An inverse photoemission spectrometer has been built and tested to study the unoccupied electron energy states of solid surfaces. It consists of a low energy electron gun and a band pass photon detector in an ultra-high vacuum chamber. The electron ray tracing simulation and current measurement of the electron gun show a good focus and a high flux of electron current. The overall resolution of the spectrometer is 0.74 eV and the sensitivity of the photon detector is about 10 counts/$sec{\cdot}{\mu}A.$ As a test experiment, the inverse photoemission spectra of a Ge(111) sample is in good agreement with the theoretical result.

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Transport Properties of Polypyrrole Films Doped with Sulphonic Acids

  • Basavaraja, C.;Kim, Na-Ri;Jo, Eun-Ae;Pierson, R.;Huh, Do-Sung;Venkataraman, A.
    • Bulletin of the Korean Chemical Society
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    • v.30 no.11
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    • pp.2701-2706
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    • 2009
  • The polymer blends containing polypyrrole (PPy) and the sulphonic acids such as β-naphthalene sulfonic acid (NSA), camphor sulfonic acid (CSA), and dodecylbenzenesulfonic acid (DBSA) were synthesized by in situ deposition technique in an aqueous media using ammonium per sulfate (APS) as an initiator. The obtained films were characterized by scanning electron microscopy (SEM), and the thermal behavior of these polymer blends was analyzed by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The temperature-dependent (DC) conductivity of the obtained films shows a semiconducting behavior with a negative temperature coefficient of resistivity (TCR). The conductivity data were also analyzed through Mott’s equation, which provides the variable range hopping model in three dimensions. The parameters such as density of states at the Fermi energy, hopping energy, and hopping distance were calculated for PPy, PPy-NSA, PPy-CSA, and PPy-DBSA films, and the data were compared.

Synthesis and Characterization of Zn(1-x)NixAl2O4 Spinels as a New Heterogeneous Catalyst of Biginelli's Reaction

  • Akika, Fatima-Zohra;Kihal, Nadjib;Habila, Tahir;Avramova, Ivalina;Suzer, Sefik;Pirotte, Bernard;Khelili, Smail
    • Bulletin of the Korean Chemical Society
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    • v.34 no.5
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    • pp.1445-1453
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    • 2013
  • $Zn_{(1-x)}Ni_xAl_2O_4$ (x = 0.0-1.0) spinels were prepared at $800^{\circ}C$ by co-precipitation method and characterized by infrared spectroscopy, X-ray diffraction, scanning electron microscopy and X-ray photoelectron spectroscopy. The specific surface area was determined by BET. SEM image showed nano sized spherical particles. XPS confirmed the valence states of the metals, showing moderate Lewis character for the surface of materials. The powders were successfully used as new heterogeneous catalysts of Biginelli's reaction, a one-pot three-component reaction, leading to some dihydropyrimidinones (DHPMs). These new catalysts that produced good yields of DHPMs, were easily recovered by simple filtration and subsequently reused with persistent activity, and they are non-toxic and environmentally friendly. The optimum amount of catalyst is 20% by weight of benzaldehyde derivatives, while the doping amount has been found optimal for x = 0.1.

The Effect of the Configuration Interaction on 10Dq in a Point Charge Model (점전하 모형에 의한 10Dq 에서의 배치간 작용의 영향)

  • Hojing Kim;Duckhwan Lee
    • Journal of the Korean Chemical Society
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    • v.21 no.1
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    • pp.23-31
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    • 1977
  • For the metal complex of $d^1$ configuration with the octahedrally coordinated ligands, the crystal field parameter, 10Dq, is calculated from first principles within the framework of the crystal field theory. With the point charge model, the configuration interaction is introduced by use of the Shull-L$\"{o}$wdin functions. Through the Integral Hellmann-Feynman Theorem, the higher order effect is visualized. It is found that the higher order effect on 10Dq is about $50{\%}$ of the first order effect. Since 3d function is angularly undistorted and radially equally distorted in $E_g\;and\;T_{2g}$ states, due to the octahedral potential, the calculated 10Dq is still the unique parameter for the splitting.

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Studies on the Molybdenum Complexes with Tetradentate Schiff Base Ligand (I). N,N'-bis (Salicylaldehyde)-ethylene Diimine (네자리 Schiff Base 리간드의 몰리브덴착물에 관한 연구 (제1보))

  • Jo, Gi Hyeong
    • Journal of the Korean Chemical Society
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    • v.18 no.4
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    • pp.267-271
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    • 1974
  • The tetradentate schiff base, N,N'-bis(salicylaldehyde)-ethylene diimine has been reacted with a series of Mo(IV), Mo(V), Mo(IV), and Mo(III) oxidation states to form new Complexes; $[MoO_2(C_{16}H_{14}O_2N_2)], (MoO(C_{16}H_{14}O_2N_2)]_2O, (Mo(SCN)(C_{16}H_{14}O_2N_2)]_2O, and (Mo(H_2O)(C_{16}H_{14}O_2N_2)]_2O.$ These complexes have hexa coordinated configurations and the mole ratio of these ions to the ligand was 1:1. These complexes have been identified by visible spectra, infrared specra, T.G.A., D.T.A., and elemental analysis.

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Korean Caries Management by Risk Assessment (K-CAMBRA) (임상가를 위한 특집 1 - 우식위험도평가에 근거한 한국형 치아우식증 관리 모델)

  • Kim, Baek Il
    • The Journal of the Korean dental association
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    • v.52 no.8
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    • pp.456-463
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    • 2014
  • Caries Management by Risk Assessment (CAMBRA), published by California Dental Association in 2003, is a customized caries care system that classifies individuals' caries risk into 4 risk groups based on objective evidences and provides chemical treatments targeted for each caries risk level. However, this system was not only developed but also optimized for situation in the United States, resulting into many limitations to be used in Korea, and thus Korean CAMBRA (K-CAMBRA) that considers the clinical situation in Korea needs to be developed. K-CAMBRA includes various techniques that are newly developed in order to overcome the limitations. First, Q-ray, a new optical technology, is utilized in order to avoid the subjectivity of visual inspection during assessment of disease indicators and risk factors. Moreover, Cariview? that reflects the paradigm shift in cariology as a new form of caries assessment kit is used. In addition, considering the situation in Korea, where it is impossible to use high concentration fluoride product, Oral pack with a customized tray is added to increase the contact time of chemical substance. CAMBRA is believed to be the key clinical tool that overcomes the limitations of the paradigm of the conventional restoration-based surgical model of dentistry. Furthermore, it can be expected that Korean dentists can act as oral physicians who are able to control and care individuals' caries risk rather than operative experts who only care about the outcome of caries.

Dry Etching Properties of TiO2 Thin Film Using Inductively Coupled Plasma for Resistive Random Access Memory Application

  • Joo, Young-Hee;Woo, Jong-Chang;Kim, Chang-Il
    • Transactions on Electrical and Electronic Materials
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    • v.13 no.3
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    • pp.144-148
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    • 2012
  • In this work, we investigated to the etching characteristics of $TiO_2$ thin film and the selectivity using the inductively coupled plasma system. The etch rate and the selectivity were obtained with various gas mixing ratios. The maximum etch rate of $TiO_2$ thin film was 61.6 nm/min. The selectivity of $TiO_2$ to TiN, and $TiO_2$ to $SiO_2$ were obtained as 2.13 and 1.39, respectively. The etching process conditions are 400 W for RF power, -150 V for DC-bias voltage, 2 Pa for the process pressure, and $40^{\circ}C$ for substrate temperature. The chemical states of the etched surfaces were investigated with X-ray photoelectron spectroscopy (XPS). Its analysis showed that the etching mechanism was based on the physical and chemical pathways in the ion-assisted physical reaction.

Optical characteristics of p-type ZnO epilayers doped with Sb by metalorganic chemical vapor deposition

  • Kwon, B.J.;Cho, Y.H.;Choi, Y.S.;Park, S.J.
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.02a
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    • pp.122-122
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    • 2010
  • ZnO is a widely investigated material for the blue and ultraviolet solid-state emitters and detectors. It has been promoted due to a wide-band gap semiconductor which has large exciton binding energy of 60 meV, chemical stability and low radiation damage. However, there are many problems to be solved for the growth of p-type ZnO for practical device applications. Many researchers have made an efforts to achieve p-type conductivity using group-V element of N, P, As, and Sb. In this letter, we have studied the optical characteristics of the antimony-doped ZnO (ZnO:Sb) thin films by means of photoluminescence (PL), PL excitation, temperature-dependent PL, and time-resolved PL techniques. We observed donor-to-acceptor-pair transition at about 3.24 eV with its phonon replicas with a periodic spacing of about 72 meV in the PL spectra of antimony-doped ZnO (ZnO:Sb) thin films at 12 K. We also investigate thermal activation energy and carrier recombination lifetime for the samples. Our result reflects that the antimony doping can generate shallow acceptor states, leading to a good p-type conductivity in ZnO.

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