• Bulletin of the Korean Chemical Society
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• v.31 no.7
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• pp.1875-1880
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• 2010

A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.

• 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.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.2 no.2
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• pp.53-62
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• 1992

In Zone Melting Recrystallization(ZMR) of SOl structure, thin silicon films have been recrystallized by artificial control of beam intensity profile which was obtained by tilting of upper elliptical reflector. Temperature profiles and gradients near solidification interface were calculated by numerical simulation for analysis of asymmetric line heating effect. The larger the tilting angle of the upper reflector, the larger the degree of supercooling at liquid and the interdefect spacing in thin silicon films. Major defects were continuous subgrainboundaries. Isolated threading dislocations were observed in the case of the film having low defect density. We have found that the thin silicon films were recrystallized into (100) textured single crystals by cross-sectional TEM and thin film X-ray diffraction analysis.

• Analytical Science and Technology
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• v.21 no.6
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• pp.562-568
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• 2008

A novel two-dimensional cadmium(II)-nickel(II) bimetallic host clathrate, $[Cd{NH_2CH_2CH_2OH}_2Ni(CN)_4]{\cdot}3C_6H_5NH_2{\cdot}H_2O$, 1, has been synthesized and structurally characterized by X-ray single crystallographic method. The clathrate 1 crystallizes in the monoclinic system, space group $P2_1/c$ with a = 14.370(3), b = 7.728(1), c = 28.172(4) ${\AA}$, ${\beta}=97.58(1)^{\circ}$, V = 3101.1(9) ${\AA}^3$, Z = 4. The host framework of the clathrate 1 is built of the cyanide bridges between octahedral Cd(II) atom and square planar Ni(II) atom. The octahedral Cd atoms ligated by two 2-aminoethanol molecules and four cyanide ligands bridged with square planar Ni atoms. The Ni atoms bridges to four Cd atoms via cyanides is made up of puckered quadrangles of composition $\{CdNi(CN)_2\}_2$, all edges are shared. This cyanide bridges form an infinite two-dimensional host networks stacking along b axis. 2-Aminoethanol ligands bond to Cd atom through N atom as a monodentate ligand in the axial position and four cyanides take an equatorial plane with all in trans-configurations. The aniline guest molecules and water molecules are located in between the host layer sheets, respectively.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.9 no.6
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• pp.542-546
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• 1999

InP single crystal, III-V binary compound semiconductor, was grown by VGF(vertical gradient freeze) method using quartz ampoule and its electrical optical properties were investigated. Phosphorous powders were put in the bottom of quartz ampoule and Indium metal charged in conical quartz crucible what was attached at the upper side position inside the quartz ampoule. It was vacuous under the pressure of $10^5$Torr and sealed up. Indium metal was melted at $1070^{\circ}C$ and InP composition was formed by diffusion of phosphorous sublimated at $450^{\circ}C$ into Indium melt. By cooling the InP composition melt ($2^{\circ}C$~$5^{\circ}C$/hr of cooling rate) in range of $1070^{\circ}C$~$900^{\circ}C$, InP crystal was grown. The grown InP single crystals were investigated by X-ray analysis and polarized optical microscopy. Electrical properties were measured by Van der Pauw method. At the cooling method. At the cooling rate of $2^{\circ}C$/hr, growth direction of ingot was [111] and the quality of ingot was better at the upper side of ingot than the lower side. It was found that the InP crystals were n-type semiconductor and the carrier concentration, electron mobility and relative resistivity were $10^{15}$~$10^{16}/\textrm{cm}^3$ , $2\times 10^3$~$3\times 10^4{\textrm}{cm}^2$/Vsec and$2\times 10^{-1}$~$2\times 10^{-3}$/ Wcm in the range of 150K~300K, respectively.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2002.08a
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• pp.25-30
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• 2002

The ternary semiconducting compounds of the $A_{4}BX_{6}$(A=Cd, Zn, Hg; B=Si, Sn, Ge; X=S, Se, Te) type exhibit strong fluorescence and high photosensitivity in the visible and near infrared ranges, so these are supposed to be materials applicable to photoelectrical devices. These materials were synthesized and single crystals were first grown by Nitsche, who identified the crystal structure of the single crystals. In this paper. author describe the undoped and $Co^{2+}$-doped $Zn_{4}SnSe_{6}$ single crystals were grown by the chemical transport reaction(CTR) method using iodine of $6mg/cm^{3}$ as a transport agent. For the crystal. growth, the temperature gradient of the CTR furnace was kep at $700^{\circ}C$ for the source aone and at $820^{\circ}C$ for the growth zone for 7-days. It was found from the analysis of x-ray diffraction that undoped and $Co^{2+}$-doped $Zn_{4}SnSe_{6}$ compounds have a monoclinic structure. The optical absorption spectra obtained near the fundamental absorption edge showed that these compounds have a direct energy gaps. These temperature dependence of the optical energy gap were closely investigated over the temperature range 10[K]~300[K]

• Analytical Science and Technology
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• v.19 no.4
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• pp.309-315
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• 2006

Two piperazine-templated metal sulfate complexes, $(C_4N_2H_{12})[Ni(H_2O)_6](SO_4)_2$, I and ($C_4N_2H_{12}$) $[Co(H_2O)_6](SO_4)_2$, II, have been synthesized by hydro/solvothermal reactions and their crystal structures analyzed by single crystal X-ray diffraction methods. Complex I crystallizes in the monoclinic system, $P2_1/n$ space group, a=12.920(3), b=10.616(2), $c=13.303(2){\AA}$, ${\beta}=114.09(1)^{\circ}$, Z=4, $R_1=0.030$ for 3683 reflections; II: monoclinic $P2_1/n$, a=12.906(3), b=10.711(2), $c=13.303(2){\AA}$, ${\beta}=114.10(2)^{\circ}$, Z=4, $R_1=0.032$ for 4010 reflections. The crystal structures of the piperazine-templated metal(II) sulfates demonstrate zero-dimensional compound constituted by diprotonated piperazine cations, metal(II) cations and sulfate anions. The structures of complex I and II are substantially isostructural to that of the previously reported our piperazine-templated copper(II) sulfate complex $(C_4N_2H_{12})[Cu(H_2O)_6](SO_4)_2$. The central metal(II) atoms are coordinated by six water molecules in the octahedral geometry. The crystal structures are stabilized by three-dimensional networks of the $O_{water}-H{\cdots}O_{sulfate}$ and $N_{pip}-H{\cdots}O_{sulfate}$ hydrogen bonds between the water molecules and sulfate anions and protonated piperazine cations. Based on the results of thermal analysis, the thermal decomposition reactions of the complex I was analyzed to have three distinctive stages whereas the complex II proceed through several stages.

• Journal of Korean Ophthalmic Optics Society
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• v.4 no.2
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• pp.97-103
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• 1999

Zinc sulfide is a ll-VI compound with a large direct band gap in the near-UV region and a promising material for blur-light emitting diode and laser diode. It was identified that the structure had zinc blonde structure through the analysis of X-ray diffraction patterns. It's lattice constant was measured to be $a_o=5.411{\AA}$. The optical absorption, photocurrent, and photoluminescence spectra were measured to investigate the optical properties of zinc sulfide single crystal. The optical energy band gap measured at room temperature was 3.61eV The energy band gap of zinc sulfide annealed in zinc vapor at $800^{\circ}C$ was lower 0.1eV than that of as-grown zinc sulfide through the analysis of the photocurrent spectra. The photoluminescence spectra were measured ranging from 30K to 293K for the two cases of as-grown and annealed zinc sulfide. As-grown ZnS single crystal had peaks at 350nm, 392nm, 465nm, and annealed zinc sulfide had peaks at 349nm.

• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1656-1662
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• 2013

The ternary phase $EuZn_xIn_{4-x}$ has been identified as the main product of reactions of Eu, Zn, and In by using the In-flux method and characterized by both powder and single-crystal X-ray diffraction. The structure belongs to the common $BaAl_4$-type (tetragonal space group I4/mmm, Pearson code tI10) with lattice parameters of a = 4.5610(9) ${\AA}$, c = 12.049(3) ${\AA}$ for composition $EuZn_{1.10(12)}In_{2.90}$ and a = 4.5463(3) ${\AA}$, c = 12.028(2) ${\AA}$ for composition $EuZn_{1.18(2)}In_{2.82}$, respectively. In this structure, the Eu atoms are situated at the center of 18-vertex Fedorov polyhedra made of Zn and In atoms, where the 4d site is preferentially occupied by In and the 4e site is occupied by randomly mixed Zn and In atoms. Theoretical investigations using tight-binding linear muffintin orbital (TB-LMTO) method provide rationale for the observed site preferences and suggest potentially wider homogeneity range than the experimentally established for $EuZn_xIn_{4-x}$ ($x{\approx}1.1$).

• Korean Journal of Materials Research
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• v.16 no.9
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• pp.571-577
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• 2006

We fabricated thermal evaporated 10 nm-Ni/(poly)Si and 10 nm-Ni/1 nm-Ir/(poly)Si films to investigate the thermal stability of nickel monosilicide at the elevated temperatures by rapid annealing them at the temperatures of $300{\sim}1200^{\circ}C$ for 40 seconds. Silicides for salicide process was formed on top of both the single crystal silicon actives and the polycrystalline silicon gates. A four-point tester is used for sheet resistance. Scanning electron microscope and field ion beam were employed for thickness and microstructure evolution characterization. An x-ray diffractometer and an auger depth profile scope were used for phase and composition analysis, respectively. Nickel silicides with iridium on single crystal silicon actives and polycrystalline silicon gates showed low resistance up to $1200^{\circ}C$ and $800^{\circ}C$, respectively, while the conventional nickel monosilicide showed low resistance below $700^{\circ}C$. The grain boundary diffusion and agglomeration of silicides led to lower the NiSi stable temperature with polycrystalline silicon substrates. Our result implies that our newly proposed Ir added NiSi process may widen the thermal process window for nano CMOS process.