• Journal of the Korean Magnetics Society
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• v.25 no.4
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• pp.101-105
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• 2015

Recent theoretical calculations predicted that a system composed exclusively of 3d transition metals without 4d/5d transition metals or rare earth metals can have strong perpendicular magnetocrystalline anisotropy (MCA) if Fe and Ni layers are arranged appropriately. They considered only Fe-terminated surfaces, noting that Fe/MgO(001) and CoFeB/MgO(001) show strong perpendicular MCA. In this paper, we investigate magnetism and MCA of Ni/Fe(001) surface where Ni layer is positioned at the surface, by using complementarily the first principles calculational methods of Vienna Ab-initio Simulation Package (VASP) and Full-potential Linearized Augmented Plane Wave (FLAPW) method. Comparing results of magnetism and MCA obtained by VASP with the results by FLAPW method, we find the VASP results do not show big difference from results by FLAPW method. Magnetic moments of Fe and Ni are enhanced due to strong hybridization between Fe and Ni bands. MCA of Ni/Fe(001) is parallel to the surface, which implies the surface termination plays a crucial role in determining MCA of a system.

• Journal of the Korean Chemical Society
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• v.19 no.4
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• pp.218-224
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• 1975

The ground state SCF IMO theory was applied to the Diels-Alder reactions of cyclopentadiene with 2-substituted acrylonitriles. The CNDO/2 MO of the separate systems, including both $\sigma$ and $\pi$ electrons, was used as starting point. The qualitative prediction of the relative reactivity was made with the calculated primary interaction energies. Here the calculated activation energies appeared to be realistic. The stereoselectivity determined by the calculated secondary interaction energies represented the endo-selectivity for all the substituents. The reason for the slightly unsymmetrical ring closure at the transition state was discussed in terms of valence inactive electron densities of the reacting atoms.

• Journal of the Korean Chemical Society
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• v.41 no.3
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• pp.123-129
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• 1997

In order to consider the reduced mass effects on the out-of-plane ring inversion vibration of 1,3-CHD, the vector-based computer program has been written and the kinetic energy expansion function for the large amplitude ring inversion vibration has been calculated using this program. The structural parameters for the calculations have been determined from the ab initio HF/6-31G** calculation. The potential energy function for the out-of-plane ring inversion vibration of 1,3-CHD has been determined from the kinetic energy expansion function and previously reported low-frequency Raman data. The vibrational Hamiltonian calculation including kinetic energy expansion function made it possible to determine the more reliable out-of-plane potential energy function for the ring inversion of 1,3-CHD.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.23 no.5
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• pp.567-575
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• 2010

The mechanical properties of Carbon nanotube is superior such that it can be used in many areas of engineering field in the future, though the analysis of the mechanical behavior of nanotube is expensive due to its small size and uniqueness when the molecular dynamics or a generalized function theory is applied. To overcome these disadvantages, the force field between Carbon atoms can be substituted by structural members. In this study, main forces between atoms in Carbon nanotube are described by 0.1 nanometer length circular beams and linear behaviors under compression are investigated. The linear behavior is in good agreement with results by other methods. This method can be used in nonlinear analysis of nanotube when the beam elements are properly configured.

• Proceedings of the KAIS Fall Conference
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• 2002.05a
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• pp.151-154
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• 2002

반도체 소자의 기판 재료로 사용되고 있는 실리콘 웨이퍼는 그 정밀도가 매우 중요하다. 본 연구에서는 균일한 Dopant 농도 분포를 얻을 수 있는 중성자 변환 Doping을 이용하여 실리콘에 인(P)을 Doping하는 연구를 수행하였다. 중성자 변환 Doping, 즉 NTD(Neutron Transmutation Doping)란 원자번호 30인 실리콘 동위원소에 중성자가 조사되면 원자번호 31인 실리콘으로 변환되고, 2.6시간의 반감기를 갖고 decay 되면서 인(P)으로 변하게 되어 실리콘 웨이퍼에 n-type 전도를 갖게 하는 것을 말한다. 본 연구에서는 하나로 원자로를 이용하여 고저항(1000-2000Ωcm) FZ 실리콘 웨이퍼 에 두 개의 조사공에서 중성자 조사하여 저항의 변화를 관찰하였고, 중성자 조사시 발생하는 점결함을 분석하여 점결함이 저항 변화에 미치는 영향을 알아보았다. 중성자 조사 전 이론적 계산에 의해 HTS조사공은 5Ωcm, 20.1Ωcm 이고 IP3조사공은 5Ωcm, 26.5Ωcm, 32.5Ωcm 이었고, 중성자 조사 후 SRP로 측정한 결과 실제 저항값은 HTS-1 2.10Ωcm, HTS-2 7.21Ωcm 이었고, IP-1은 1.79Ωcm, IP-2는 6.83Ωcm, 마지막으로 IP-3는 9.23Ωcm 이었다. DLTS 측정 결과 IP조사공에서 새로운 피의 결을 발견할 수 있었다.

• Nuclear Engineering and Technology
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• v.16 no.4
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• pp.202-216
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• 1984

The success of coarse-mesh nodal solution methods provides strong motivation for finding homogenized parameters which, when used in global nodal calculation, will reproduce exactly all average nodal reaction rates for large nodes. Two approximate theories for finding these ideal parameters, namely, simplified equivalence theory and approximate node equivalence theory, are described herein and then applied to the PWR benchmark problem. Nodal code, ANM, is used for the global calculation as well as for the homogenization calculation. From the comparative analysis, it is recommended that homogenization be carried out only for the unique type of fuel assemblies and for core boundary color-sets. The use of approximate homogenized cross-sections and approximate discontinuity factors predicts nodal powers with maximum error of 0.8% and criticality within 0.1% error relative to the fine-mesh KIDD calculations.

• Journal of the Mineralogical Society of Korea
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• v.21 no.3
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• pp.321-329
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• 2008

Amorphous silica nanoparticles are among the most fundamental $SiO_2$ compounds, having implications in diverse geological processes and technological applications. Here, we explore structural details of amorphous silica nanoparticles with varying particle sizes (7 and 14 nm) using $^{29}Si$ and $^{1}H$ MAS NMR spectroscopy together with quantum chemical calculations to have better prospect for their size-dependent atomic structures. $^{29}Si$ MAS NMR spectra at 9.4 T resolve $Q^2,\;Q^3$ and $Q^4$ species at -93 ppm, -101 ppm, -110 ppm, respectively. The fractions of $Q^2,\;Q^3,\;O^4$ species are $7{\pm}1%,\;27{\pm}2%$, and $66{\pm}2%$ for 7 nm amorphous silica nanoparticles and $6{\pm}1%,\;21{\pm}2%$, and $73{\pm}2%$ for 14 nm amorphous silica nanoparticles. Whereas it has been suggested that $Q^2$ and $Q^3$ species exist on particles surfaces, the difference in $Q^{2}\;+\;Q^{3}$ fraction in both 7 and 14 nm particles is not significant, suggesting that $Q^2$ and $Q^3$ species could exist inside particles. $^{1}H$ MAS NMR spectra at 11.7 T shows diverse hydrogen environments, including physisorbed water, hydrogen bonded silanol, and non-hydrogen bonded silanol with varying hydrogen bond strength. The hydrogen contents in the 7nm silica nanoparticles (including water and hydroxyl groups) are about 3 times of that of 14 nm particles. The larger chemical shills for proton environments in the former suggest stronger hydrogen bond strength. The fractions of non-hydrogen bonded silanols in the 14 nm amorphous silica nanoparticles are larger than those in 7 nm amorphous silica nanoparticles. This observation suggests closer proximity among hydrogen atoms in the nanoparticles with smaller diameter. The current results with high-resolution solid-state NMR reveal previously unknown structural details in amorphous silica nanoparticles with particle size.

• Journal of the Korean Chemical Society
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• v.55 no.2
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• pp.183-188
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• 2011

The electronic structure and properties of Ni$(C_6H_{4-n}F_n)(CO)_2$ ($C_6H_4$=benzyne, n=1-4) complexes have been investigated using hybrid density functional B3LYP theory. Both aromatic natures and nucleus independent chemical shift (NICS) of the benzyne rings have been analyzed. Among mono-, di-, and tri-fluorinated complexes, 3-F, 3,6-F, and 4-H are the most stable isomers, respectively. NICS values calculated at the several points above the ring centers are consistent with those based on the relative energies of the complexes. The atoms in molecules (AIM) analysis indicates that Ni-C bond distance is well correlated with the electron density of a ring critical point (${\rho}_{rcp}$) in all species.

• Journal of the Korean Chemical Society
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• v.51 no.1
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• pp.7-13
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• 2007

The oxazole plays an important role in the binding of lexitropsin to the guanine-cytosine base pair from minor groove of DNA. The geometry optimization is performed with DFT calculations for the two possible conformations of the protonated oxazole. The proton affinities are calculated at B3LYP level of theory with 6-31G* basis set for the optimized geometry. It is found that the proton affinites of the conformations in which the oxazole nitrogen is the protonation center are greater than that of the conformations in which the oxazole oxygen is the protonation center. This result is in good agreement with molecular electrostatic potential (MEP) contour map. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate substitutent effect on the proton affinity at the hydrogen bonding site of the oxazoles. it is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it.

• Applied Chemistry for Engineering
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• v.21 no.3
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• pp.278-283
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• 2010

The cationic polymerization of oxolane high explosives which have pendant explosive groups such as azido, nitrato and hydrazino is investigated theoretically using the semiempirical MINDO/3, MNDO and AM1 methods. The nucleophilicity and basicity of oxolane high explosives can be explained by the negative charge on oxygen atom of oxolane. The reactivity of propagation in the polymerization of oxolane can be represented by the positive charge on carbon atom and the low LUMO energy of active species of oxolane. The reaction of the oxolane high explosives in oxonium ion form to the open chain carbenium ion form is expected by computational stability energy (17.950~30.197 kcal/mol) of the oxonium ion and carbenium ion favoring the carbenium ion. The relative equilibrium concentration of cyclic oxonium ion and carbenium ion is found to be a major determinant of mechanism, owing to the rapid equilibrium of these catoinic forms. Based on calculation, in the prepolymer propagation step, $S_N1$ mechanism will be at least as fast as that for $S_N2$ mechanism.