• Title/Summary/Keyword: tight-binding

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Electronic Structures of ANb2PS10 (A=Ag, Na) and AuNb4P2S20

  • Jung, Dong-Woon;Kim, Sung-Jin
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.739-743
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    • 2003
  • New quaternary compounds $ANb_2PS_{10}$ (A = Na, Ag) and $AuNb_4P_2S_{20}$ were synthesized and characterized. The structures of three compounds consist of one-dimensional infinite chains built by [$Nb_2S_{12}$] and [$PS_4$] units. Cation atoms are occupied within the van der Waals gap of sulfur atoms between infinite chains to make -S…$M^+$…S- contacts. There is only one Au atom site and so crystallographically a unit cell contains four equivalent Au atoms in $AuNb_4P_2S_{20}$. This is only the half of the numbers of Na or Ag atoms in $NaNb_2PS_{10}$ or $AgNb_2PS_{10}$. The ratio between $Nb_2PS_{10}$ matrix vs the cation is, therefore, 1 : 1 for Ag and Na, but it is 2 : 1 for Au. Mixed valency in Au or Nb was expected to balance the charge in the latter compound. The electronic structures calculated based on the extended Huckel tight-binding method show that $ANb_2PS_{10}$ (A = Ag, Na) are semiconducting, while $AuNb_4P_2S_{20}$ is metallic, which is not consistent with the experimental results of these three compounds that all exhibit semiconducting property. The result of calculation suggests that $AuNb_4P_2S_{20}$ might be a magnetic insulator. Magnetic measurement experiment exactly proved that the compound is a Slater antiferromagnetic material with the Neels' temperature of 45 K. It is recognized, therefore, that electronic structure analysis is very useful to understand the properties of compounds.

The Analysis of Wearing the Corset Using Narcissism -Focusing on 18C and 19C- (나르시시즘을 통한 코르셋 착용 분식 -18, 19C를 중심으로-)

  • Lim Sung-Min;Park Meeg-Nee
    • Journal of the Korean Society of Clothing and Textiles
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    • v.30 no.6 s.154
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    • pp.851-858
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    • 2006
  • The human have constantly pursued the beauty through the history. Especially, the pursuit for the beauty of the human's body means that the subject is at one with the object pursued by Ire subject, which so called as the most active behavior of searching far the beauty. However it sometimes shows that human have tried excessively to search for the beauty of the human's ideal body in the history, and to the degree of hurting the body. For example, the corset was eagerly worn by women with the hope of a satisfied silhouette because the slender waist and the busty bosom were demanded as the woman's ideal body at 18C and 19C(the age of Victorian). The purpose of this study was to investigate the corset fashion in 18C, 19C, one of the most aggressive fashions out of the unreasonable fads, using narcissism that Freud mentioned as inside energy called libido. And the reason why to use the theory of narcissism in this study was that fashion as social outcome is thought to be influenced by the environment but the wearing behavior is considered totally private, it is particularly when focused on the excess ive energy, and the scope was limited to the investigation into the source of the energy binding the own body to hurting. The analysis about this craze of a corset with the view of the theory of narcissism as follows. First, women could mold the ideal concretely in surroundings that ideal woman was constituted just to focus on the appearance, moreover, the mother reinforced the narcissism of their offsprings. Also, the society demanded women to be chaste, and did not allowed for women to reveal libido to the external. As a result of this, libido should be ended up concentrating on ego. With this process, it to be difficult for 'ideal ego' impossible for attainment to transfer to compromising product, ego ideal. That is, women did not think entirely to be out of the question to reach the ideal ego, which meant the energy to tight waists was given women.

Theoretical Study of Flourine Doping Effect on the Y-Ba-Cu-O Superconductor (Y-Ba-Cu-O 초전도체의 불소 도핑효과에 대한 이론적 연구)

  • Choi, U-Sung;Park, Choon-Bae;Song, Min-Jong;Lee, Wang-Ro;Lee, Kee-Hag
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 1993.05a
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    • pp.134-136
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    • 1993
  • Using the extended H$\ddot{u}$ckel molecular orbital method in connection with the tight binding model, we have studied electronic structure and related properties of superconducting $YBa_2Cu_3O_{7-x}$ crystals in which O-atoms in regular sites were selectively replaced with F atoms. The calculations are based on the crystal structure of Y-Ba-Cu-O obtained by Beno et al.. We use atomic coordinates that refer to the unrelaxed Y-Ba-Cu-O system. In analogy to the isomerism problem with molecules, we discuss all possible combinations of F-substitutions in O-sites with one, two, and four F atoms. The calculations are carried out within charged clusters model for the analogues of the YBa-free copperoxide. Our results suggest that the electronic structure of the symmetrically F-substituted or F-added compound is closer to that of the oxygen-deficient superconducting compound than that obtained from unsymmetrical substitution. This applies in particular if O is replaced with in an O(1) site. This suggests that superconductivity is very sensitive to the oxygen content of the $CuO_2$ layers.

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Regioselective Oxidation of Lauric Acid by CYP119, an Orphan Cytochrome P450 from Sulfolobus acidocaldarius

  • Lim, Young-Ran;Eun, Chang-Yong;Park, Hyoung-Goo;Han, Song-Hee;Han, Jung-Soo;Cho, Kyoung-Sang;Chun, Young-Jin;Kim, Dong-Hak
    • Journal of Microbiology and Biotechnology
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    • v.20 no.3
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    • pp.574-578
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    • 2010
  • Archaebacteria Sulfolobus acidocaldarius contains the highly thermophilic cytochrome P450 enzyme (CYP119). CYP119 possesses stable enzymatic activity at up to $85^{\circ}C$. However, this enzyme is still considered as an orphan P450 without known physiological function with endogenous or xenobiotic substrates. We characterized the regioselectivity of lauric acid by CYP119 using the auxiliary redox partner proteins putidaredoxin (Pd) and putidaredoxin reductase (PdR). Purified CYP119 protein showed a tight binding affinity to lauric acid ($K_d=1.1{\pm}0.1{\mu}M$) and dominantly hydroxylated (${\omega}-1$) position of lauric acid. We determined the steady-state kinetic parameters; $k_{cat}$ was 10.8 $min^{-1}$ and $K_m$, was 12 ${\mu}M$. The increased ratio to $\omega$-hydroxylated production of lauric acid catalyzed by CYP119 was observed with increase in the reaction temperature. These studies suggested that the regioselectivity of CYP119 provide the critical clue for the physiological enzyme function in this thermophilic archaebacteria. In addition, regioselectivity control of CYP119 without altering its thermostability can lead to the development of novel CYP119-based catalysts through protein engineering.

Controlled Synthesis of Single-Walled Carbon Nanotubes

  • Park, Chong-Yun
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.02a
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    • pp.2-2
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    • 2011
  • Single-walled carbon nanotubes (SWNTs) have been considered as a promising candidate for nextgeneration electronics due to its extraordinary electrical properties associated with one-dimensional structure. Since diversity in electronic structure depends on geometrical features, the major concern has been focused on obtaining the diameter, chirality, and density controlled SWNTs. Despite huge efforts, the controlled synthesis of SWNTs has not been achieved. There have been various approaches to synthesize controlled SWNTs by preparation of homogeneously sized catalyst because the SWNTs diameter highly depends on catalyst nanoparticles size. In this study, geometrically controlled SWNTs were synthesized using designed catalytic layers: (a) morphologically modified Al2O3 supporting layer (Fe/Al2O3/Si), (b) Mo capping layer (Mo/Fe/Al/Si), and (c) heat-driven diffusion and subsequent evaporation process of Fe catalytic nanoparticles (Al2O3/Fe/Al2O3/Si). These results clearly revealed that (a) the grain diameter and RMS roughness of Al2O3 supporting layer play a key role as a diffusion barrier for obtaining Fe nanoparticles with a uniform and small size, (b) a density and diameter of SWNTs can be simultaneously controlled by adjusting a thickness of Mo capping layer on Fe catalytic layer, and (c) SWNTs diameter was successfully controlled within a few A scale even with its fine distribution. This precise control results in bandgap manipulation of the semiconducting SWNTs, determined by direct comparison of Raman spectra and theory of extended tight binding Kataura plot. We suggest that these results provide a simple and possible way for the direct growth of diameter, density, and bandgap controlled SWNTs by precise controlling the formation of catalytic films, which will be in demand for future electronic applications.

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Synthesis and Properties of Polydentate Schiff Base Ligands having $N_nO_2$ (n=3~5) Donor Atoms and Bromine Substituent and their Transition Metal Complexes (여러자리 질소-산소계 시프염기 리간드와 전이금속착물의 합성 및 전기화학적 특성)

  • Kim, Sun-Deuk;Shin, Yun-Yeol;Park, Sung-Woo
    • Analytical Science and Technology
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    • v.11 no.6
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    • pp.440-447
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    • 1998
  • Polydentate Schiff base ligands 5-Br-BSDT(bis(5-bromosalicylaldehyde)diethylenetriamine) having $N_3O_2$ atoms, 5-Br-BSTT(bis(5-bromosalicylaldehyde)triethylenetetramine) having $N_3O_2$ atoms, 5-Br-BSTP(bis(5-bromosalicylaldehyde)tetraethylenepentamine) having $N_3O_2$ atoms were synthesized. Stability constants of the complexes between these ligands and the metal ions such as Cu(II), Ni(II) and Zn(II) were measured in DMSO by a polarographic method. It was observed that all metal(II) ions employed in this study formed 1 : 1 complexes with Schiff base ligands. Stability constants for the ligands were in the order of Cu(II)>Ni(II)>Zn(II), and for complex formation were in the order of 5-Br-BSTP>5-Br-BSTT>5-Br-BSDT according to the increasing in the number of donor atoms. Both enthalpy and entropy changes are obtained in negative valves. Exothermicity for the complex formation indicated tight binding between the ligands and metal ions. The negative entropy change would be related to the fact that solvent molecules are strongly interacting with the metal complexes.

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Crystal Molecular Orbital Calculation of the Lanthanum Nickel Oxide by Means of the Micro-Soft Fortran (마이크로-소프트 포트란을 이용한 복합 산화물 결정의 분자 궤도함수 계산)

  • Koo, Hyun-Joo;Lee, Kwang-Soon;Ahn, Woon-Sun
    • Journal of the Korean Chemical Society
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    • v.39 no.9
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    • pp.685-691
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    • 1995
  • EHMACC and EHPC programs written in VAX version to calculate the tight-binding extended Huckel method is converted into the micro-soft fortran available to PC. The band calculation of LaNiO3 unit cell and extended ($2{\times}2{\times}1$) cell with perovskite structure is made by the PC/386 and PC/486. The calculation is also made for the DOS and the COOP. It is supposed that the electronic property of $LaNiO_3$ is semiconductor along to the ${\Gamma}{\rightarrow}H,\;H{\rightarrow}N,\;and\;N{\rightarrow}{\Gamma}(2D)$ direction with band gap about 0u.35 eV, while metal property in ${\Gamma}{\rightarrow}P\;and\;P{\rightarrow}N(3D)$ direction. The oxygen atom property in $LaNiO_3$ is more effectively affected by oxygen atom position than defect of nickel atom.

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CTCF Regulates Otic Neurogenesis via Histone Modification in the Neurog1 Locus

  • Shin, Jeong-Oh;Lee, Jong-Joo;Kim, Mikyoung;Chung, Youn Wook;Min, Hyehyun;Kim, Jae-Yoon;Kim, Hyoung-Pyo;Bok, Jinwoong
    • Molecules and Cells
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    • v.41 no.7
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    • pp.695-702
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    • 2018
  • The inner ear is a complex sensory organ responsible for hearing and balance. Formation of the inner ear is dependent on tight regulation of spatial and temporal expression of genes that direct a series of developmental processes. Recently, epigenetic regulation has emerged as a crucial regulator of the development of various organs. However, what roles higher-order chromatin organization and its regulator molecules play in inner ear development are unclear. CCCTC-binding factor (CTCF) is a highly conserved 11-zinc finger protein that regulates the three-dimensional architecture of chromatin, and is involved in various gene regulation processes. To delineate the role of CTCF in inner ear development, the present study investigated inner ear-specific Ctcf knockout mouse embryos (Pax2-Cre; $Ctcf^{fl/fl}$). The loss of Ctcf resulted in multiple defects of inner ear development and severely compromised otic neurogenesis, which was partly due to a loss of Neurog1 expression. Furthermore, reduced Neurog1 gene expression by CTCF knockdown was found to be associated with changes in histone modification at the gene's promoter, as well as its upstream enhancer. The results of the present study demonstrate that CTCF plays an essential role in otic neurogenesis by modulating histone modification in the Neurog1 locus.

An Experimental of RC Beams Strengthened with Pultruded Glass Fiber and Steel strip (통기성 유리섬유-강판 인발성형 스트립으로 보강된 RC보의 실험적 거동분석)

  • Kim, Woonhak;Kang, Seokwon
    • Journal of the Society of Disaster Information
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    • v.9 no.3
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    • pp.315-323
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    • 2013
  • Recently, FRB is being used more as reinforcement of RC beam thanks to its material advantages in construction industry. The external attachment reinforcement of FRP is a construction method with advantages such as high strength, stiffness, excellent durability and construction practicability, despite of its weight. However, the reinforcement has a disadvantage to cause damage on permanent structure as its structure is water-tight by low water permeability reinforcement, preventing water from draining outside. The study attempted flexural failure test for GP of which material properties are equally same as the existing FRP and that with permeability, shows good binding with the concrete structure, durable performance and durability, comparably analyzing the improvement of durability and ductility according to changes of fiber contents of composite strip.

Crystal Structure and Functional Characterization of a Xylose Isomerase (PbXI) from the Psychrophilic Soil Microorganism, Paenibacillus sp.

  • Park, Sun-Ha;Kwon, Sunghark;Lee, Chang Woo;Kim, Chang Min;Jeong, Chang Sook;Kim, Kyung-Jin;Hong, Jong Wook;Kim, Hak Jun;Park, Hyun Ho;Lee, Jun Hyuck
    • Journal of Microbiology and Biotechnology
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    • v.29 no.2
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    • pp.244-255
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    • 2019
  • Xylose isomerase (XI; E.C. 5.3.1.5) catalyzes the isomerization of xylose to xylulose, which can be used to produce bioethanol through fermentation. Therefore, XI has recently gained attention as a key catalyst in the bioenergy industry. Here, we identified, purified, and characterized a XI (PbXI) from the psychrophilic soil microorganism, Paenibacillus sp. R4. Surprisingly, activity assay results showed that PbXI is not a cold-active enzyme, but displays optimal activity at $60^{\circ}C$. We solved the crystal structure of PbXI at $1.94-{\AA}$ resolution to investigate the origin of its thermostability. The PbXI structure shows a $({\beta}/{\alpha})_8$-barrel fold with tight tetrameric interactions and it has three divalent metal ions (CaI, CaII, and CaIII). Two metal ions (CaI and CaII) located in the active site are known to be involved in the enzymatic reaction. The third metal ion (CaIII), located near the ${\beta}4-{\alpha}6$ loop region, was newly identified and is thought to be important for the stability of PbXI. Compared with previously determined thermostable and mesophilic XI structures, the ${\beta}1-{\alpha}2$ loop structures near the substrate binding pocket of PbXI were remarkably different. Site-directed mutagenesis studies suggested that the flexible ${\beta}1-{\alpha}2$ loop region is essential for PbXI activity. Our findings provide valuable insights that can be applied in protein engineering to generate low-temperature purpose-specific XI enzymes.