• Title/Summary/Keyword: Quantum chemistry

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Change in Water Contact Angle of Carbon Contaminated TiO2 Surfaces by High-energy Electron Beam

  • Kim, Kwang-Dae;Tai, Wei Sheng;Kim, Young-Dok;Cho, Sang-Jin;Bae, In-Seob;Boo, Jin-Hyo;Lee, Byung-Cheol;Yang, Ki-Ho;Pack, Ok-Kyung
    • Bulletin of the Korean Chemical Society
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    • v.30 no.5
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    • pp.1067-1070
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    • 2009
  • We studied change in water contact angle on $TiO_2$ surfaces upon high-energy electron-beam treatment. Depending on conditions of e-beam exposures, surface OH-content could be increased or decreased. In contrast, water contact angle continuously decreased with increasing e-beam exposure and energy, i.e. change in the water contact angle cannot be rationalized in terms of the overall change in the surfacestructure of carbon-contaminated $TiO_2$. In the C 1s spectra, we found that the C-O and C=O contents gradually increased with increasing e-beam energy, suggesting that the change in the surface structure of carbon layers can be important for understanding of the wettability change. Our results imply that the degree of oxidation of carbon impurity layers on oxide surfaces should be considered, in order to fully understand the change in the oxide surface wettability.

Improved Performance of CdS/CdTe Quantum Dot-Sensitized Solar Cells Incorporating Single-Walled Carbon Nanotubes

  • Shin, Hokyeong;Park, Taehee;Lee, Jongtaek;Lee, Junyoung;Yang, Jonghee;Han, Jin Wook;Yi, Whikun
    • Bulletin of the Korean Chemical Society
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    • v.35 no.10
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    • pp.2895-2900
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    • 2014
  • We fabricated quantum dot-sensitized solar cells (QDSSCs) using cadmium sulfide (CdS) and cadmium telluride (CdTe) quantum dots (QDs) as sensitizers. A spin coated $TiO_2$ nanoparticle (NP) film on tin-doped indium oxide glass and sputtered Au on fluorine-doped tin oxide glass were used as photo-anode and counter electrode, respectively. CdS QDs were deposited onto the mesoporous $TiO_2$ layer by a successive ionic layer adsorption and reaction method. Pre-synthesized CdTe QDs were deposited onto a layer of CdS QDs using a direct adsorption technique. CdS/CdTe QDSSCs had high light harvesting ability compared with CdS or CdTe QDSSCs. QDSSCs incorporating single-walled carbon nanotubes (SWNTs), sprayed onto the substrate before deposition of the next layer or mixed with $TiO_2$ NPs, mostly exhibited enhanced photo cell efficiency compared with the pristine cell. In particular, a maximum rate increase of 24% was obtained with the solar cell containing a $TiO_2$ layer mixed with SWNTs.

Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters

  • Kim, Yong-Ho;Park, Chea-Yong;Kim, Kyung-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.26 no.12
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    • pp.1953-1961
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    • 2005
  • We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

Cellular Uptake Properties of the Complex Derived from Quantum Dots and G8 Molecular Transporter

  • Im, Jung-Kyun;Maiti, Kaustabh K.;Kim, Wan-Il;Kim, Kyong-Tai;Chung, Sung-Kee
    • Bulletin of the Korean Chemical Society
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    • v.32 no.4
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    • pp.1282-1292
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    • 2011
  • The biotin-attached G8 molecular transporter (5) was synthesized and used together with quantum dots in preparing the complexes (QD-MT). The QD-MT complexes were studied in terms of the cellular uptake and the internalization mechanism in live HeLa cells with the aid of various known endocytosis inhibitors. It has been concluded that the QD-MT complex is internalized largely by macropinocytosis. The mouse tissue distribution of the QD-MT complex by i.p. and i.v. routes showed some organ selectivity and a good ability to cross the BBB.

Electro-Optical Properties of Polyoxetane based Liquid Crystalline Polymer/Low Molecular Weight Liquid Crystal

  • Jang, Chi-Woong;Kwon, Oh-Jeong;Kim, Ku-Nam;Kwon, Young-Wan;Lim, Tong-Kun;Jin, Jung-Il
    • 한국정보디스플레이학회:학술대회논문집
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    • 2003.07a
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    • pp.482-483
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    • 2003
  • We have synthesized a new material of polyoxetane based liquid crystalline polymer/liquid crystal (LCP/LC) for flexible memory or dynamic mode device and characterized the electro-optics behavior of this system. The microscopic dynamic behavior of main chain, side chain, and the low molecular weight LC were characterized by X-ray scattering and time resolved FTIR..

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Bending and Pressing Tolerance of Flexible Polyoxetane based Liquid Crystalline Polymer/Low Molecular Weight Liquid Crystal Device

  • Jang, Chi-Woong;Lim, Tong-Kun;Kim, Moo-Jong;Kim, Ku-Nam;Kwon, Young-Wan;Jin, Jung-Il;Bae, Jung-Hun;Kim, Han-Sik
    • 한국정보디스플레이학회:학술대회논문집
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    • 2005.07a
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    • pp.433-435
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    • 2005
  • We have studied the realigning behavior of liquid crystal molecules in liquid crystalline polymer/liquid crystal(LCP/LC) system when they are exposed to external stimulation such as bending and pressing. The birefringence of the LCP/LC in a flexible display device was measured as a function of bending or pressing deformation. The microscopic dynamic behavior of main chain, side chain, and the LC were characterized by FTIR and polarization optical microscopy. When the device is deformed in scattering memory state, liquid crystal(LC) director is found to align from randomly oriented domain state(scattering state) to homeotropic state.

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Environment Dependent Coherence of a Short DNA Charge Transfer System

  • Kim, Hee-Young;Lee, Myeong-Won;Sim, Eun-Ji
    • Bulletin of the Korean Chemical Society
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    • v.28 no.4
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    • pp.607-612
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    • 2007
  • Relationship between charge transfer mechanism and quantum coherence has been investigated using a realtime quantum dynamics approach. In the on-the-fly filtered propagator functional path integral simulation, by separating paths that belong to different mechanisms and by integrating contributions of correspondingly sorted paths, it was possible to accurately obtain quantitative contribution of different transport mechanisms. For a 5'-GAGGG-3' DNA sequence, we analyze charge transfer processes quantitatively such that the governing mechanism alters from coherent to incoherent charge transfer with respect to the friction strength arising from dissipative environments. Although the short DNA sequence requires substantially strong dissipation for completely incoherent hopping transfer mechanism, even a weak system-environment interaction markedly destroys the coherence within the quantum mechanical system and the charge transfer dynamics becomes incoherent to some degree. Based on the forward-backward path deviation analysis, the coherence variation depending on the environment is investigated numerically.