• Title/Summary/Keyword: Quantum chemistry

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Multiple Quantum Coherence and Magic Angle in Solid NMR Spectroscopy

  • Shin, Yong-Jin;Kim, Nam-Su;Ryang, Kyung-Seung;Cho, Gyung-Goo;Jeong, Gwang-Woo
    • Journal of the Korean Magnetic Resonance Society
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    • v.3 no.2
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    • pp.127-139
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    • 1999
  • In this paper we discussed how multiple quantum coherences evolve in the presence of anisotropic distribution of dipolar couplings. The magnitude of dipolar couplings were varied by changing the tile angle of crystal axis. The stronger was dipolar coupling, the higher was frequency of multiple quantum coherence. That is, the order of multiple quantum coherence varies in proportion to the magnitude of dipolar couplings. The theoretical prediction for the multiple quantum coherence at magic angle 54.7$^{\circ}$ in solid NMR spectroscopy was verified in this study. The excitation pattern of n-quantum coherence, which can induce the effective size to characterize spin system, is expected in a larger and more complicated spin system for understanding of the relation of dipolar coupling and multiple quantum coherence.

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Quantum Mechanical Effects on Dynamical Behavior of Simple Liquids

  • Kim, Tae-Jun;Kim, Hyo-Joon
    • Bulletin of the Korean Chemical Society
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    • v.32 no.7
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    • pp.2233-2236
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    • 2011
  • We evaluate quantum-mechanical velocity autocorrelation functions from classical molecular dynamics simulations using quantum correction approaches. We apply recently developed approaches to supercritical argon and liquid neon. The results show that the methods provide a solution more efficient than previous methods to investigate quantum-mechanical dynamic behavior in condensed phases. Our numerical results are found to be in excellent agreement with the previous quantum-mechanical results.

Anchoring Cadmium Chalcogenide Quantum Dots (QDs) onto Stable Oxide Semiconductors for QD Sensitized Solar Cells

  • Lee, Hyo-Joong;Kim, Dae-Young;Yoo, Jung-Suk;Bang, Ji-Won;Kim, Sung-Jee;Park, Su-Moon
    • Bulletin of the Korean Chemical Society
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    • v.28 no.6
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    • pp.953-958
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    • 2007
  • Anchoring quantum dots (QDs) onto thermodynamically stable, large band gap oxide semiconductors is a very important strategy to enhance their quantum yields for solar energy conversion in both visible and near-IR regions. We describe a general procedure for anchoring a few chalcogenide QDs onto the titanium oxide layer. To anchor the colloidal QDs onto a mesoporous TiO2 layer, linker molecules containing both carboxylate and thiol functional groups were initially attached to TiO2 layers and subsequently used to capture dispersed QDs with the thiol group. Employing the procedure, we exploited cadmium selenide (CdSe) and cadmium telluride (CdTe) quantum dots (QDs) as inorganic sensitizers for a large band gap TiO2 layer of dye-sensitized solar cells (DSSCs). Their attachment was confirmed by naked eyes, absorption spectra, and photovoltaic effects. A few QD-TiO2 systems thus obtained have been characterized for photoelectrochemical solar energy conversion.

Dielectric and Optical Properties of InP Quantum Dot Thin Films

  • Mohapatra, Priyaranjan;Dung, Mai Xuan;Choi, Jin-Kyu;Oh, Jun-Ho;Jeong, Hyun-Dam
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.08a
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    • pp.280-280
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    • 2010
  • Semiconductor quantum dots are of great interest for both fundamental research and industrial applications due to their unique size dependant properties. The most promising application of colloidal semiconductor nanocrystals (quantum dots or QDs) is probably as emitters in biomedical labeling, LEDs, lasers etc. As compared to II-VI quantum dots, III-V have attracted greater interest owing to their less ionic lattice, larger exciton diameters and reduced toxicity. Among the III-V semiconductor quantum dots, Indium Phosphide (InP) is a popular material due to its bulk band gap of 1.35 (eV) which is responsible for the photoluminescence emission wavelength ranging from blue to near infrared with change in size of QDs. Nevertheless, in recent years, the exact type of collective properties that arise when semiconductor quantum dots (QDs) are assembled into two- or three-dimensional arrays has drawn much interest. The term "uantum dot solids" is used to indicate three-dimensional assemblies of semiconductor QDs. The optoelectronic properties of the quantum dot solids are known to depend on the electronic structure of the individual quantum dot building blocks and on their electronic interactions. This paper reports an efficient and rapid method to produce highly luminescent and monodisperse quantum dots solution and solid through fabrication of InP thin films. By varying the molar concentration of Indium to Ligand, QDs of different size were prepared. The absorption and emission behaviors were also studied. Similar measurements were also performed on InP quantum dot solid by fabricating InP thin films. The optical properties of the thin films are measured at different curing temperatures which show a blue shift with increase in temperature. The dielectric properties of the thin films were also investigated by Capacitance-voltage(C-V) measurements in a metal-insulator-semiconductor (MIS) device.

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Detection of Volatile Alcohol Vapors Using Silicon Quantum Dots Based on Porous Silicon (다공성 실리콘을 근거한 실리콘 양자점을 이용한 휘발성 알콜 증기의 감지)

  • Cho, Bomin;Um, Sungyong;Jin, Sunghoon;Choi, Tae-Eun;Yang, Jinseok;Cho, Sungdong;Sohn, Honglae
    • Journal of Integrative Natural Science
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    • v.3 no.2
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    • pp.117-121
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    • 2010
  • Silicon quantum dots base on photoluminescent porous silicon were prepared from an electrochemical etching of n-type silicon wafer (boron-dopped<100> orientation, resistivity of 1~10 ${\Omega}-cm$) and used as a alcohol sensor. Silicon quantum dots displayed an emission band at the wavelength of 675 nm with an excitation wavelength of 480 nm. Photoluminescence of silicon quantum dots was quenched in the presence of alcohol vapors such as methanol, ethanol, and isopropanol. Quenching efficiencies of 21.5, 32.5, and 45.8% were obtained for isopropanol, ethanol, and methanol, respectively. A linear relationship was obtained between quenching efficiencies and vapor pressure of analytes used. Quenching photoluminescence was recovered upon introducing of fresh air after the detection of alcohol. This provides easy fabrication of alcohol sensor based on porous silicon.

Spin and Pseudo Spins in Theoretical Chemistry. A Unified View for Superposed and Entangled Quantum Systems

  • Yamaguchi, Y.;Nakano, M.;Nagao, H.;Okumura, M.;Yamanaka, S.;Kawakami, T.;Yamaki, D.;Nishino, M.;Shigeta, Y.;Kitagawa, Y.;Takano, Y.;Takahata, M.;Takeda, R.
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.864-880
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    • 2003
  • A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

Controlling Quantum Confinement and Magnetic Doping of Cesium Lead Halide Perovskite Nanocrystals

  • Dong, Yitong;Parobek, David;Son, Dong Hee
    • Journal of the Korean Ceramic Society
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    • v.55 no.6
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    • pp.515-526
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    • 2018
  • Cesium lead halide ($CsPbX_3$) nanocrystals have emerged as a new family of semiconductor nanomaterials that can outperform existing semiconductor nanocrystals owing to their superb optical and charge transport properties. Although these materials are expected to have many superior properties, control of the quantum confinement and isoelectronic magnetic doping, which can greatly enhance their optical, electronic, and magnetic properties, has faced significant challenges. These obstacles have hindered full utilization of the benefits that can be obtained by using $CsPbX_3$ nanocrystals exhibiting strong quantum confinement or coupling between exciton and magnetic dopants, which have been extensively explored in many other semiconductor quantum dots. Here, we review progress made during the past several years in tackling the issues of introducing controllable quantum confinement and doping of $Mn^{2+}$ ions as the prototypical magnetic dopant in colloidal $CsPbX_3$ nanocrystals.

Quantum Hall Effect of CVD Graphene

  • Kim, Young-Soo;Park, Su-Beom;Bae, Su-Kang;Choi, Kyoung-Jun;Park, Myung-Jin;Son, Su-Yeon;Lee, Bo-Ra;Kim, Dong-Sung;Hong, Byung-Hee
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.02a
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    • pp.454-454
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    • 2011
  • Graphene shows unusual electronic properties, such as carrier mobility as high as 10,000 $cm^2$/Vs at room temperature and quantum electronic transport, due to its electronic structure. Carrier mobility of graphene is ten times higher than that of Silicon device. On the one hand, quantum mechanical studies have continued on graphene. One of them is quantum Hall effect which is observed in graphene when high magnetic field is applied under low temperature. This is why two dimension electron gases can be formed on Graphene surface. Moreover, quantum Hall effect can be observed in room temperature under high magnetic field and shows fractional quantization values. Quantum Hall effect is important because quantized Hall resistances always have fundamental value of h/$e^2$ ~ 25,812 Ohm and it can confirm the quantum mechanical behaviors. The value of the quantized Hall resistance is extremely stable and reproducible. Therefore, it can be used for SI unit. We study to measure quantum Hall effect in CVD graphene. Graphene devices are made by using conventional E-beam lithography and RIE. We measure quantum Hall effect under high magnetic field at low temperature by using He4 gas closed loop cryostat.

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