• Title/Summary/Keyword: electronic structures calculation

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Project Summary of Three Gorges' 840MVA Hydro-generator with Close-Loop-Self-Circulating Evaporative Cooling System

  • Yuan, Jiayi;Meng, Dawei;Gu, Guobiao;Song, Fuchuan;Zhang, Tianpeng
    • Journal of international Conference on Electrical Machines and Systems
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    • v.3 no.1
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    • pp.48-53
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    • 2014
  • In December 2011 and July 2012, two sets of 840MVA hydro-generator of Three Gorges on Yangtze River with Close-loop-self-circulating evaporative cooling (CLSCEC) system were put into commercial operation. In this paper, we make engineering summary of these two generators with CLSCEC system. We also make a comparison between the internal water cooling (IWC) hydro-generator and the CLSCEC hydro-generator used in Three Gorges power plant in fields of their operating characteristics, working performances, technical features, working safety and reliability. In addition, engineering structures, type tests' results and systematic emulating calculation of CLSCEC schemes are analyzed.

Comparative Studies on Two Fluoro-Substituted 2-Pyrazoline Derivatives with Experimental and Theoretical Methods

  • Guo, Huan-Mei;Wang, Xian;Jian, Fang Fang;Xiao, Hai Lian;Zhao, Pu Su
    • Bulletin of the Korean Chemical Society
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    • v.30 no.5
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    • pp.1061-1066
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    • 2009
  • Two fluoro-substituted 2-pyrazoline derivatives, 1-phenyl-3-(4-methoxyphenyl)-5-(4-fluorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methoxyphenyl)-5-(2-fluoro-phenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-Vis and fluorescence spectra. The crystal structure of 1 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis (NPA) have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of 1 and 2 have been predicted, which are very approximate with the experimental ones. Comparative studies on 1 and 2 indicate that the location change of fluorine atom in 5-position phenyl ring of 2-pyrazoline does not make significant change of geometries and electronic transition bands, but it leads to evident change of atomic charge distributions and peak intensities of UV and fluorescence spectra.

Halide (Cl-, Br-, I-) Influence on the Electronic Properties of Macrocyclic Nickel(II) Complexes: Ab-initio DFT Study

  • Zarei, Seyed Amir;Akhtari, Keivan;Hassanzadeh, Keyumars;Piltan, Mohammad;Saaidpour, Saadi;Abedi, Marjan
    • Journal of the Korean Chemical Society
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    • v.57 no.3
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    • pp.311-315
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    • 2013
  • The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.

The Electronic Structure Calculation of Layered Mangan Oxides (층상 구조를 가진 망간산화물의 전자구조 계산)

  • 박기택
    • Journal of the Korean Magnetics Society
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    • v.9 no.3
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    • pp.131-135
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    • 1999
  • The electronic structures and properties of layered perovskite $LaSrMnO_4$ and $SR^2MnO_4$ have been determined using the local-density full potential Imearized augmented plane wave method. The total energy calculations show that the antiterromagnetic state has lower energy than the ferromagnetic state in $LaSrMnO_4$. The jahn-Teller distortion of Mn-O octahedron produces the energy gap and the $3z^2-r^2$ orbital ordering, which stabilizes 2 dimensional antiferromagnetis state.

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Performance Analysis of Fingerprinting Method for LTE Positioning according to W-KNN Correlation Techniques in Urban Area (도심지역 LTE 측위를 위한 Fingerprinting 기법의 W-KNN Correlation 기술에 따른 성능 분석)

  • Kwon, Jae-Uk;Cho, Seong Yun
    • The Journal of the Korea institute of electronic communication sciences
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    • v.16 no.6
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    • pp.1059-1068
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    • 2021
  • In urban areas, GPS(Global Positioning System)/GNSS(Global Navigation Satellite System) signals are blocked or distorted by structures such as buildings, which limits positioning. To compensate for this problem, in this paper, fingerprinting-based positioning using RSRP(: Reference Signal Received Power) information of LTE signals is performed. The W-KNN(Weighted - K Nearest Neighbors) technique, which is widely used in the positioning step of fingerprinting, yields different positioning performance results depending on the similarity distance calculation method and weighting method used in correlation. In this paper, the performance of the fingerprinting positioning according to the techniques used in correlation is comparatively analyzed experimentally.

Content-based Video Information Retrieval and Streaming System using Viewpoint Invariant Regions

  • Park, Jong-an
    • The Journal of Korea Institute of Information, Electronics, and Communication Technology
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    • v.2 no.1
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    • pp.43-50
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    • 2009
  • This paper caters the need of acquiring the principal objects, characters, and scenes from a video in order to entertain the image based query. The movie frames are divided into frames with 2D representative images called "key frames". Various regions in a key frame are marked as key objects according to their textures and shapes. These key objects serve as a catalogue of regions to be searched and matched from rest of the movie, using viewpoint invariant regions calculation, providing the location, size, and orientation of all the objects occurring in the movie in the form of a set of structures collaborating as video profile. The profile provides information about occurrences of every single key object from every frame of the movie it exists in. This information can further ease streaming of objects over various network-based viewing qualities. Hence, the method provides an effective reduced profiling approach of automatic logging and viewing information through query by example (QBE) procedure, and deals with video streaming issues at the same time.

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Oscillator Strength of Normal-incidence Intersubband Absorption in Conduction Bands of Si and Ge Quantum Wells Using Polarization

  • Lee, Chanho
    • Journal of Electrical Engineering and information Science
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    • v.3 no.1
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    • pp.80-85
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    • 1998
  • A theoretical calculation and an optical measurement method of normal-incidence absorption are proposed. By using a waveguide structure, optical interference and the problem of low level signal can be avoided in the measurement of normal-incidence absorption. The oscillator strength of intersubband absorption for a waveguide structure is calculated in Si(001), Si(110), and Ge(001) quantum wells. The polarization angle dependence of the measured and the calculated absorption strength can be obtained with the same waveguide structure, and be compared after normalization. The normal-incidence absorption in Si(110) and Ge(001) quantum wells is shown theoretically, and can be observed in the optical measurement using waveguide structures at the polarization angle of 90$^{\circ}$.

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Single Organic Molecules Designed as Nanoscale Connectors: Fullerene Isoxazoline Derivatives

  • Lee, Han-Myong;Lee, Chang-Hoon;Cho, Min-Sil;Hwang, Yong-Gyoo;Lee, Kee-Hag
    • Bulletin of the Korean Chemical Society
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    • v.25 no.12
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    • pp.1850-1854
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    • 2004
  • Recently a fullerene isoxazoline was reported as an example for nanoscale connectors in molecular electronic devices. The construction of nanoscale devices is a potentially important area of technology. By using the semiempirical PM3 calculation, we optimized the structures for two fullerene isoxazoline derivatives and thirteen regioisomers of the second addition of a nitride oxide to a fullerene isoxazoline derivative. Our results suggest that fullerene isoxazoline derivatives could be used as nanoscale connectors with the possibility of attaching of spacer units in a specific angle arrangement.

Variation of the Si-induced Gap State by the N defect at the Si/SiO2 Interface

  • Kim, Gyu-Hyeong;Jeong, Seok-Min
    • Proceedings of the Korean Vacuum Society Conference
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    • 2016.02a
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    • pp.128.1-128.1
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    • 2016
  • Nitrided-metal gates on the high-${\kappa}$ dielectric material are widely studied because of their use for sub-20nm semiconductor devices and the academic interest for the evanescent states at the Si/insulator interface. Issues in these systems with the Si substrate are the electron mobility degradation and the reliability problems caused from N defects that permeates between the Si and the $SiO_2$ buffer layer interface from the nitrided-gate during the gate deposition process. Previous studies proposed the N defect structures with the gap states at the Si band gap region. However, recent experimental data shows the possibility of the most stable structure without any N defect state between the bulk Si valence band maximum (VBM) and conduction band minimum (CBM). In this talk, we present a new type of the N defect structure and the electronic structure of the proposed structure by using the first-principles calculation. We find that the pair structure of N atoms at the $Si/SiO_2$ interface has the lowest energy among the structures considered. In the electronic structure, the N pair changes the eigenvalue of the silicon-induced gap state (SIGS) that is spatially localized at the interface and energetically located just above the bulk VBM. With increase of the number of N defects, the SIGS gradually disappears in the bulk Si gap region, as a result, the system gap is increased by the N defect. We find that the SIGS shift with the N defect mainly originates from the change of the kinetic energy part of the eigenstate by the reduction of the SIGS modulation for the incorporated N defect.

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Molecular Geometries and Electronic Structures of Methyl Pyropheophorbide-a and (Cationic) Tropolonyl Methyl Pyropheophorbides: DFT Calculation

  • Kim, Na-Ri;Kim, Su-Jin;Kim, Jin-Dong;Huh, Do-Sung;Shim, Young-Key;Choe, Sang-Joon
    • Bulletin of the Korean Chemical Society
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    • v.30 no.1
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    • pp.205-213
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    • 2009
  • This study reports on the geometry optimizations and electronic structure calculations for methyl pyropheophorbide (MPPa), tropolonyl methyl pyropheophorbides (TMPPa, ITMPPa), and cationic tropolonyl methyl pyropheophorbides ($TMPPa^+{{\cdot}BF_4}^-,\;ITMPPa^+{{\cdot}BF_4}^-,\;TMPPa^+,\;and\;ITMPPa^+$) using Local Spin Density Approximation (LSDA/ 6-31G*) and the Restricted Hatree-Fock (RHF/6-31G*) level theory. From the calculated results, we found that substituted cationic tropolonyl groups have larger structural effects than those of substituted neutral tropolonyl groups. The order of structural change effects is $ITMPPa^+ > ITMPPa^+{{\cdot}BF_4}^-$ > ITMPPa, as a result of the isopropyl group. Because it is an electron-releasing group, the substituted isopropyl group electronic effect on a 3-position tropolone increases the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital (HOMO-LUMO) energy gap. It was constituted that the larger the cationic characters of these photosensitizers, the smaller the HOMOLUMO band gaps are. The orbital energies of the cationic systems and the ions are stronger than those of a neutral system because of a strong electrostatic interaction. However, this stabilization of orbital energies are counteracted by the distortion of chlorin macrocycle, which results in a large destabilization of chlorin-based compound HOMOs and smaller destabilization of LUMOs as shown in TMPPa (ITMPPa), $TMPPa^+{{\cdot}BF_4}^- (ITMPPa^+{{\cdot}BF_4}^-),\;and\;TMPPa^+\;(ITMPPa^+)$ of Figure 6 and Table 6-7. These results are in reasonable agreement with normal-coordinate structural decomposition (NSD) results. The HOMO-LUMO gap is an important factor to consider in the development of photodynamic therapy (PDT).