• 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.

• 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.

• 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.

• 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.

• 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.

• Journal of Ginseng Research
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• v.46 no.5
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• pp.700-709
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• 2022

Background: Ginsenoside Rd is a natural compound with promising neuroprotective effects. However, the underlying mechanisms are still not well-understood. In this study, we explored whether ginsenoside Rd exerts protective effects on cerebral endothelial cells after oxygen-glucose deprivation/reoxygenation (OGD/R) treatment and its potential docking proteins related to the underlying regulations. Method: Commercially available primary human brain microvessel endothelial cells (HBMECs) were used for in vitro OGD/R studies. Cell viability, pyroptosis-associated protein expression and tight junction protein degradation were evaluated. Molecular docking proteins were predicted. Subsequent surface plasmon resonance (SPR) technology was utilized for validation. Flow cytometry was performed to quantify caspase-1 positive and PI positive (caspase-1+/PI+) pyroptotic cells. Results: Ginsenoside Rd treatment attenuated OGD/R-induced damage of blood-brain barrier (BBB) integrity in vitro. It suppressed NLRP3 inflammasome activation (increased expression of NLRP3, cleaved caspase-1, IL-1β and GSDMD-N terminal (NT)) and subsequent cellular pyroptosis (caspase-1+/PI + cells). Ginsenoside Rd interacted with SLC5A1 with a high affinity and reduced OGD/R-induced sodium influx and potassium efflux in HBMECs. Inhibiting SLC5A1 using phlorizin suppressed OGD/R-activated NLRP3 inflammasome and pyroptosis in HBMECs. Conclusion: Ginsenoside Rd protects HBMECs from OGD/R-induced injury partially via binding to SLC5A1, reducing OGD/R-induced sodium influx and potassium efflux, thereby alleviating NLRP3 inflammasome activation and pyroptosis.

• Journal of the Korean Vacuum Society
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• v.20 no.6
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• pp.461-467
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• 2011

The valence band maximum and the conduction band miminum of GaAs, GaSb, InAs, and InSb (constituent binaries of the quaternaty alloy $Ga_xIn_{1-x}Sb_yAs_{1-y}$) are calculated by using TB analytical approach method. The band alignment types of their heterojunctions are determined directly from their relative position of band edges (VBM and CBM). For example, the GaAs/InAs, GaAs/InSb, and GaSb/InSb are in a type-I, the GaAs/GaSb in a type-II, and the GaSb/InAs and InSb/InAs in a type-III, respectively. The composition dependent VBM and CBM for the $Ga_xIn_{1-x}Sb_yAs_{1-y}$ alloy are obtained by using the univeral tight binding method. For the alloyed heterojunctions, the band alignments can be controlled by changing the composition which induce a band type transition. For the alloy $Ga_xIn_{1-x}Sb_yAs_{1-y}$ lattice mathced to GaSb, the type-II band alignment in the region of $x{\leq}0.15$ is changed to the type-III in the region of $x{\geq}0.81$. On the other hand, the alloy $Ga_xIn_{1-x}Sb_yAs_{1-y}$ lattice mathced to InAs has the type-II band alignment in the region of $x{\leq}0.15$ and the type-III band alignment in the region of $x{\geq}0.81$, respectively.

• Analytical Science and Technology
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• v.11 no.5
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• pp.366-373
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• 1998

Polydentate Schiff base ligands, BSDT(1,9-bis(2-hydroxyphenyl)-2,5,8-triaza-1,8-nonadiene) having $N_3O_2$ atoms, BSTT(1,12-bis(2-hydroxyphenyl)-2,5,8,11-tetraaza-1,11-dodecadiene) having $N_4O_2$ atoms, BSTP(1,15-bis(2-hydroxyphenyl)-2,5,8,11,14-pentaaza-1,14-pentadodecadiene) having $N_5O_2$ atoms were synthesized. Protonation constants of these polydentate ligands were measured by potentiometry. 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 complex formation were in the order of Cu(II)>Ni(II)>Zn(II), and for the ligands were in the order of BSTP>BSTT>BSDT. There are due to the increase in the number of donor atoms. Both enthalpy and entropy changes were obtained in negative values. 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.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.26 no.6
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• pp.225-231
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• 2016

The valence band maximum (VBM) and conduction band minimum (CBM) of Al-doped GaInAsSb alloys substrated on GaSb are calculated by using an analytic approximation based on the tight binding method. The relative positions of the VBM and CBM between Al-GaInASSb and GaSb determine band alignement type, valence band offset (VBO) and conductin band offset (CBO) for the heterojunctions. In this study, aluminium doping is assumed to be substituted in the cation site and limited up to 20 % because it can easily oxidize and degrade materials. It is found that the Al-doped alloys exhibit type-II band alignments over the entire composition range and make the band gaps increase, whereas the VBO and CBO decrease. The decreasing rate of VBO is higher than that of CBO, which implies the Al components play a decisive role in controlling electrons at the interface. The Al-dopled GaInAsSb alloy has a direct band gap induced by $E({\Gamma})$ with a considerable distance from the E(L) and E(X), however, $E({\Gamma})$ approaches to E(L) and E(X) in the high Sb concentration (Sb > 0.7-0.8) which might affect the electron mobility and degrade the optical quality.

• Bulletin of the Korean Chemical Society
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• v.10 no.6
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• pp.504-509
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• 1989

The effect of oxygen-deficiency on the charge distributions and orbital energies for small copper oxide clusters representing the superconducting materials $YBa_2Cu_3O_x (6{\leq}x{\leq}7)$ were investigated by the extended Huckel molecular orbital (EHMO) method with the tight-binding model. Our calculations show +3 oxidation state of Cu(1) in the $CuO_3$ chain and +2 or +1 of Cu(2) in the $CuO_2$ layers for $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 (or +5), while for $YBa_2Cu_3O_6$ +1 oxidation state of Cu(1) and +3 (or +2) of Cu(2) in the $CuO_2$ layers with the nominal charge of $Cu_3$ = +7 (or +5). For $Cu_3O_{12}$ cluster representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 the Cu(2) $d_{{x^2}-{y^2}}$ orbitals in the $CuO_2$ layers is a typical Jahn-Teller $d^9$ system with the partial hole and the Cu(1) $d_{{_z2}-{_y2}}$ orbital in the $CuO_3$ chain contains hole occupancy. For $Cu_3O_{10}$ cluster representing $YBa_2Cu_3O_6$ with the nominal charge of Cu = +5 the orbital character of the highest partially occupied MO (HPOMO) and the lowest completely unoccupied MO (LCUMO) of $Cu_3O_{12}$ representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 is reversed, and the character of Cu(1) $d{{x^2}-{y^2}}$ orbital of LCUMO of the $Cu_3O_{12} $cluster is vanished. It is suggested that the local crystal field environment of Cu(1) by the oxygens in the Cu(1) chain may play a vital role in conductivity and superconductivity, either alone or through cooperative electronic coupling with the Cu(2) layers in $YBa_2Cu_3O_7.$.