• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• Bulletin of the Korean Chemical Society
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• v.16 no.12
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• pp.1153-1162
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• 1995

The conformational details of β-lactose are investigated through molecular dynamics simulations in conjunction with the adiabatic potential energy map. The adiabatic energy map generated in vacuo contains five local minima. The lowest energy structure on the map does not correspond to the structure determined experimentally by NMR and the X-ray crystallography. When aqueous solvent effect is incorporated into the energy map calculation by increasing the dielectric constant, one of the local minima in the vacuum energy map becomes the global minimum in the resultant energy map. The lowest energy structure of the energy map generated in aquo is consistent with the one experimentally determined. Molecular dynamics simulations starting from those fivelocal minima on the vacuum energy map reveal that conformational transitions can take place among various conformations. Molecular dynamics simulations of the lactose and ricin B chain complex system in a stochastic boundary indicate that the most stable conformation in solution phase is bound to the binding site and that there are conformational changes in the exocyclic region of the lactose molecule upon binding.

• Journal of Korean Vacuum Science & Technology
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• v.3 no.2
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• pp.116-120
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• 1999

Possible role of hydrogen atoms on the formation of microcrystalline silicon films was schematically investigated using a plasma enhanced chemical vapor deposition system. A layer-by-layer technique that can alternate deposition of ${\alpha}$-Si thin film and then exposure of H2 plasma was used for this end. The experimental process was extensively carried out under different hydrogen plasma times (t2) at a fixed number of 20 cycles in the deposition. structural properties, such as crystalline volume fractions and grain shapes were analyzed by using a Raman spectroscopy and a scanning electron microscopy. Electrical transports were characterized by the temperature dependence of the dark conductivity that gives rise to the calculation of activation energy (Ea). Optical absorption was measured using an ultra violet spectrophotometer, resulting in the optical energy gap (Eopt). Our experimental results indicate that both of the hydrogen etching and the structural relaxation effects on the film surface seem to be responsible for the growth mechanism of the crystallites in the ${\mu}$c-si films.

• Nuclear Engineering and Technology
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• v.53 no.3
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• pp.732-740
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• 2021

Scattering resonance of medium mass nuclides leads complex spectrum in the fast reactor, which requires thousands of energy groups in the spectrum calculation. When the broad-group cross sections are collapsed, reaction rate cannot be completely conserved. To eliminate the error from energy collapsing, the Super-homogenization method in energy collapsing (ESPH) was employed in the fast reactor code SARAX. An ESPH factor was derived based on the ESPH-corrected SN transport equation. By applying the factor in problems with reflective boundary condition, both the effective multiplication factor and reaction rate were conserved. The fixed-source iteration was used to ensure the stability of ESPH iteration. However, in the energy collapsing process of SARAX, the vacuum boundary condition was adopted, which was necessary for fast reactors with strong heterogeneity. To further reduce the error caused by leakage, an additional conservation factor was proposed to correct the neutron current in energy collapsing. To evaluate the performance of ESPH with conservation factor, numerical benchmarks of fast reactors were calculated. The results of broad-group calculation agreed well with the direct full-core Monte-Carlo calculation, including the effective multiplication factor, radial power distribution, total control rod worth and sodium void worth.

• Applied Science and Convergence Technology
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• v.24 no.6
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• pp.237-241
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• 2015

The reactor impedance is calculated for a planar-type cylindrical inductively coupled plasma source by expanding the electromagnetic fields into their Fourier-Bessel series forms including the three-dimensional shape of the antenna. The mode excitation method is utilized to determine the electromagnetic fields based on a Poynting theorem-like relationship. From the obtained electromagnetic fields, a tractable form of the reactor impedance is obtained as a function of various plasma and geometrical parameters and applied to carry out a parametric study.

• Proceedings of the KIEE Conference
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• 1999.07a
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• pp.369-371
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• 1999

The post-arc current in VCB(Vacuum Circuit Breaker) was calculated from the transient recovery voltage. A differential equation for the post-arc current was derived from the equivalent circuit of the test circuit. And it's results were showed.

• Nuclear Engineering and Technology
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• v.25 no.1
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• pp.51-62
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• 1993

A computational program ［TDET］ of the particle transport equation is developed on radiation shielding problem in two-dimensional cartesian geometry based on the discrete element method. Not like the ordinary discrete ordinates method, the quadrature set of angles is not fixed but steered by the spatially dependent angular fluxes. The angular dependence of the scattering source term in the particle transport equation is described by series expansion in spherical harmonics, and the energy dependence of the particles is considered as well. Three different benchmark tests are made for verification of TDET : For the ray effect analysis on a square absorber with a flat isotropic source, the results of TDET calculation are quite well conformed to those of MORSE-CG calculation while TDET ameliorates the ray effect more effectively than S$_{N}$ calculation. In the analysis of the streaming leakage through a narrow vacuum duct in a shield, TDET shows conspicuous and remarkable results of streaming leakage through the duct as well as MORSE-CG does, and quite better than S$_{N}$ calculation. In a realistic reactor shielding situation which treats in two cases of the isotropic scattering and of linearly anisotropic scattering with two groups of energy, TDET calculations show local ray effect between neighboring meshes compared with S$_{N}$ calculations in which the ray effect extends broadly over several meshes.eshes.

• Journal of the Korean Vacuum Society
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• v.14 no.2
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• pp.97-102
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• 2005

NO adsorption can be used in synthesizing oxynitride thin films which have potential application in nanodevices. However, it is very difficult to understand the oxynitridation Process since too many factors are involved in it. In this paper, we present our first-principles molecular dynamics calculation of the NO molecule adsorption on the Si(001) surface as the initial stage of the oxynitridation process. The previous first-principles calculation has argued the NO molecule is dissociated with a very small activation barrier, 0.07eV, which acutally corresponds to 1.60eV considering thermodynamics. This is in clear contrast to the observation that NO is dissociated at temperatures as low as 20K From extensive searches of NO on the Si(001) surface, we have found the new dissociation processes that have the much lower activation energies, less than 0.01 eV. We also present the dissociation and penetration processes with the corresponding activation energies and discuss their experimental implications.

• Journal of the Korean Vacuum Society
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• v.7 no.4
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• pp.374-380
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• 1998

Radical and ion densities in a $CF_4$plasma have been calculated as a function of input power density, gas pressure and feed gas flow rate using simple 0 dimensional global model. Fluorine atom is found to be the most abundant neutral particle. Highly fragmented species such as CF and $CF^+$ become dominant neutral and ionic radical at the high power condition. As the pressure increase, ion density increases but ionization rate decreases due to the decrease in electron temperature. The fractional dissociation of $CF_4$feed gas decreases with pressure after increasing at the low pressure range. Electron density and temperature are almost independent of flow rate within calculation conditions studied. The fractional dissociation of $CF_4$monotonically decreases with flow rate, which results in increase in $CF_3$and decrease in CF density. The calculation results show that the $SiO_2$etch selectivity improvement correlates to the increase in the relative density of fluorocarbon ion and neutral radicals which has high C/F ratio.

• Journal of the Korean Vacuum Society
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• v.9 no.3
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• pp.254-257
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• 2000

We report spectroscopic ellipsometric (SE) measurements on $Cd_{1-x}Mg_x/Te$ (0$\leq$x$\leq$0.43) films grown on GaAs substrate. When compared with previous bulk data, at first, current spectrum shows clear interference oscillations below $E_0$ band gap energy, which means the transparent characteristic of direct transition material below $E_0$ edge. It proves that the film samples used for this work have the most interrupted surface of high quality reported so far by SE. Secondly the best resolution of $E_2$-peak is observed, so we can report clear splitting of E$_2$and $E_0'$ band gap energies. We also performed the multilayer calculation necessary to remove this interference oscillations to observe $E_0'$ band gap energy of $Cd_{1-x}Mg_x/Te$ (x=0.23) film.