• Journal of Photoscience
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• v.10 no.1
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• pp.165-173
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• 2003

m-Phenylene-linked biscarbenes, bisnitrenes and carbenonitrenes can be formed photochemically from appropriate nitrogenous precursors. Generation of such reactive intermediates under matrix-isolation conditions allows for their characterization by spectroscopic techniques such as ESR, UV /vis and IR. The latter method is also useful in characterizing secondary products derived from these reactive intermediates. Computational chemistry methods complement experimental IR data, aiding, thus, in identification of such compounds. In addition electronic structure calculations help in developing qualitative and semi-quantitative models, which can be useful in predicting ground-state multiplicities. The parent systems of m-phenylene-linked carbenes and nitrenes have high-spin ground states, but a switching to lower multiplicity can be achieved by chemical substitution. The ground state and various low-lying excited states of m-phenylenecarbenonitrenes can be reasonably approximated by simple valence-bond depictions. Finally, m-phenylenecarbenonitrenes are photoreactive in the inert matrix isomerizing to cyclopropene derivatives.

• Journal of the Korean Chemical Society
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• v.26 no.1
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• pp.18-23
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• 1982

A new method for calculation of the the dipole moments for trigonal bipyramidal complexes has been developed in this work. Illustrative calculations are performed on a few trigonal bipyramidal complexes with the approximate molecular orbital and the valence bond method. The calculated values of the dipole moments by the approximate molecular orbital method are very close to the experimental values. The calculated dipole moments may be used to predict the geometric structure of trigonal bipyramidal complexes.

• Bulletin of the Korean Chemical Society
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• v.7 no.3
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• pp.231-235
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• 1986

MNDO and ab initio calculations for gas phase reactions of alkoxide-exchange at silicon and carbon centers have been performed. Results show that MNDO values of ${\Delta}$E's of these reactions closely parallel those of the STO-3G method. The alkoxide-exchange at silicon is shown to be facile due to the formation of stable five-coordinate intermediate while the reaction at carbon is predicted to proceed with high barrier; the difference in this substitution behavior between carbon and silicon is shown to be due to an easy valence shell expansion of silicon in accommodating an extra bond in the formation of stable five-coordinate intermediates.

• Journal of the Korean Ceramic Society
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• v.40 no.4
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• pp.323-327
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• 2003

Microwave dielectric properties of (P $b_{0.4}$C $a_{0.6}$)[($Fe_{\frac{1}{2}}$N $b_{\frac{1}{2}}$)$_{1-x}$ (M $g_{1}$ 3/N $b_{2}$ 3/)x] $O_3$ (PCFMN) ceramics were investigated as a function of (M $g_{1}$ 3/N $b_{2}$ 3/)$^{4+}$ content (0.1$\leq$x$\leq$0.8). A single perovskite phase with the cubic structure was obtained through the given composition range. The unit cell volume was increased with (M $g_{1}$ 3/N $b_{2}$ 3/)$^{4+}$, due to the larger average ionic size of (M $g_{1}$ 3/N $b_{2}$ 3/)$^{4+}$ than that of ($Fe_{\frac{1}{2}}$N $b_{\frac{1}{2}}$)$^{4+}$ for B-site ion. Dielectric constant (K) and Temperature Coefficient of Resonant Frequency(TCF) of PCFMN ceramics were dependent on (M $g_{1}$ 3/N $b_{2}$ 3/)$^{4+}$ content due to the decrease of ionic polarizability and B-site bond valence, respectively. Qf value was decreased with (M $g_{1}$ 3/N $b_{2}$ 3/)$^{4+}$ content due to the decrease of grain size. Typically, K of 73.56, Qf of 5,074 GHz and TCF of -6.45 ppm/$^{\circ}C$ were obtained for the specimens with x=0.4 sintered at 125$0^{\circ}C$ for 3 h.125$0^{\circ}C$ for 3 h.

• Korean Journal of Materials Research
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• v.33 no.11
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• pp.465-474
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• 2023

The effects of La³⁺ substitution for Sr²⁺-site on the crystal structure and the dielectric properties of (Ba_0.7Sr_0.3-3x/2La_x) (Ti_0.9Zr_0.1)O₃ (BSLTZ) (0.005 ≤ x ≤ 0.02) ceramics were investigated. The structural characteristics of the BSLTZ ceramics were quantitatively evaluated using the Rietveld refinement method from X-ray diffraction (XRD) data. For the specimens sintered at 1,550 ℃ for 6 h, a single phase with a perovskite structure and homogeneous microstructure were observed for the entire range of compositions. With increasing La³⁺ substitution (x), the unit cell volume decreased because the ionic size of La³⁺ (1.36 Å) ions is smaller than that of Sr²⁺ (1.44 Å) ions. With increasing La³⁺ substitution (x), the tetragonal phase fraction increased due to the A-site cation size mismatch effect. Dielectric constant (ε_r) increased with the La³⁺ substitution (x) due to the increase in tetragonality (c/a) and the average B-site bond valence of the ABO₃ perovskite. The BSLTZ ceramics showed a higher dielectric loss due to the smaller grain size than that of (Ba_0.7Sr_0.3)(Ti_0.9Zr_0.1)O₃ ceramics. BSLTZ (x = 0.02) ceramics met the X7R specification proposed by the Electronic Industries Association (EIA).

• Journal of the Korean Chemical Society
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• v.29 no.2
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• pp.104-110
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• 1985

Empirical force-field method has been applied to D-sorbitol, the crystal structure of which has been studied by the single crystal X-ray and neutron diffraction analyses. The calculated C-C bond lengths agree with those observed within 0.009${\AA}$. The C-O bond lengths show a larger deviation of 0. 023${\AA}$. The calculated C-C-C and C-C-O valence angles agree with those observed within $2.3^{\circ}$ and $1.9^{\circ}$respectively. Because torsion angles are influenced by packing forces, they show considerably flarger r. m. s. deviations. Calculations of the conformational energies of the model compound at selected C(1)-C(2)-C(3)-C(4) torsion angles made with the program MMI, produced result that the prediction of the observed preferred conformation of the carbon chain appeares to be less satisfactory.

• Electrical & Electronic Materials
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• v.11 no.11
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• pp.9-17
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• 1998

The dependence of the ionic conductivity on the B-site ion substitution in (Li0.5La0.5)Ti1-xMxO3 (M=Sn, Zr, Mn, Ge) system has been studied. Same valence state and various electronic configuration and ionic radius of Sn4+, Zr4+, Mn4+ and Ge4+(4d10(0.69$\AA$), 4p6(0.72$\AA$), 3d10(0.54$\AA$) and 3d3(0.54$\AA$), respectively) induced the various crystallographic variaton with substitutions. So it was possibleto investigate the crystallographic factor which influence the ionic conduction by observing the dependence of the conductivity on the crystallographic factor which influence the ionic conduction by observing the dependence of the conductivity on the crystallographic variations. We found that the conductivity increased with decreasing the radii of B-site ions or vice versa and octahedron distortion disturb the ion conduction. The reason for this reciprocal proportion of conductivity on the radius of B-site ions has been examined on the base of the interatomic bond strength change due to the cation substitutions. The results were good in agreement with the experimental results. Therefore it could be concluded that the interatomic bond strength change due to the cation substitutions may be the one of major factors influencing the lithium ion conductivity in perovskite(Li0.5La0.5) TiO3system.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.15 no.9
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• pp.770-775
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• 2002

We present the band lineups of G $e_{1-}$x S $n_{x}$ G $e_{1-}$y S $n_{y(001)}$ heterostructures for the new devices. The energy gap of the bulk G $e_{1-}$x S $n_{x}$ alloy is calculated by taking into account the Vegard's law. The change of the energy gap due to the strain is understood in terms of the deformation Potential theory The valence band offset is obtained from the average bond energy model, where the changes of the band offset due to alloy compositions and strain are included. It is found that Ge/G $e_{1-}$y S $n_{y(001)}$ heterostructure has a staggered lineup type for 0$\leq$0.06 and a straddling one for 0.06$\leq$0.26. Meanwhile, Ge/G $e_{l-y}$ S $n_{y(001)}$ heterostructure has a staggered lineup type for 0$\leq$0.19 and a broken-gap one for 0.19$\leq$0.26. As a result, the various type of the G $e_{1-}$x S $n_{x}$ G $e_{1-}$y S $n_{y(001)}$ heterostructure can be applied for the useful device.evice.

• Journal of the Korean Ceramic Society
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• v.38 no.7
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• pp.672-677
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• 2001

Ca$_{1-x}$Nd$_{2+x}$3/TiO$_3$계에 대하여 소결 온도 변화(120$0^{\circ}C$-140$0^{\circ}C$) 및 Nd$^{3+}$ 의 치환량 (0.15$\leq$x$\leq$0.51)에 따른 마이크로파 유전특성을 조사하였다. 동일 조성의 경우 소결 온도 변화에 따라 Qf(Q=1/tan$\delta$, f=frequency)는 밀도 증가에 의해 다소 증가되었으나, 유전상수(K)는 커다란 변화가 없었다. 소결 온도가 동일한 경우 Qf는 x=0.42 조성까지는 증가하였으나, x=0.51 조성에서는 상대 밀도와 결정립 크기의 감소로 인해 감소하였다. Nd$^{3+}$ 의 치환량이 증가함에 따라 A-자리의 평균 이온 반경의 세제곱에 비례하여 유전상수(K)는 감소하였고, 공진주파수의 온도계수(TCF)는 tolerance factor(t)와 A-자리 결합원자가의 감소로 급격히 감소하였으나, 이차상 TiO$_2$의 영향으로 x=0.3 이상에서는 증가하였다.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.291.1-291.1
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• 2013

We examined the temperature-dependent structural and magnetic properties of HgI2 in the temperature range of 300~400 K. HgI2 is a diamagnetic material and can be used for X-ray or γ-ray detectors. DCmagnetization measurements on HgI2 showed that there is a small but distinguishable change in its diamagnetic properties near 375 K. The magnetic property change is not expected because Hg and I are known as nonmagnetic elements. X-ray diffraction (XRD) measurements revealed a structural transition in the temperature of 350~400 K. Temperature-dependent x-ray absorption fine structure (XAFS) demonstrated that the chemical valence states of both Hg and I did not changed in the temperature range of 300~400 K. However, XAFS revealed that the bond-length disorder was slightly increased in the temperature range, particularly, near Hg atoms. The structural changes of HgI2 are likely related to its diamagnetic property change. We will discuss the relation between the diamagnetic properties and local structural properties of HgI2 in detail.