• Journal of Magnetics
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• 제11권4호
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• pp.160-163
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• 2006

We have prepared crystalline Ag nanoparticles with an average size of 4 nm in diameter by using an inductively coupled plasma reactor equipped with the liquid nitrogen cooling system. Our magnetic data show that the nano-sized effect of Ag nanoparticles on the magnetic properties is ferromagnetic, instead of a diamagnetic component of the Ag bulk and a superparamagnetic component of magnetic nanoparticles. We have also studied the magnetic properties of Ag-Cu nanocomposites with an opposite concentration profile between surface and core. These comparisons indicate that the ferromagnetic component strongly depends on the surface of Ag nanoparticles, while the paramagnetic component is strongly affected by the outer oxide layer, with the background of a diamagnetic component from the core of Ag.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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• pp.93-93
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• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• 반도체디스플레이기술학회지
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• 제19권3호
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• pp.73-76
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• 2020

The physics-based compact gate leakage current noise models in nanoscale MOSFETs are developed in such a way that the models incorporate important physical effects and are suitable for circuit simulators, including QM (quantum-mechanical) effects. An emphasis on the trap-related parameters of noise models is laid to make the models adaptable to the variations in different process technologies and to make its parameters easily extractable from measured data. With the help of an accurate and generally applicable compact noise models, the compact noise models are successfully implemented into BSIM (Berkeley Short-channel IGFET Model) format. It is shown that the noise models have good agreement with measurements over the frequency, gate-source and drain-source bias ranges.

• 반도체디스플레이기술학회지
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• 제19권3호
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• pp.82-87
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• 2020

The comprehensive and physics-based compact noise models for advanced CMOS devices were presented. The models incorporate important physical effects in nanoscale MOSFETs, such as the low frequency correlation effect between the drain and the gate, the trap-related phenomena, and QM (quantum mechanical) effects in the inversion layer. The drain current noise model was improved by including the tunneling assisted-thermally activated process, the realistic trap distribution, the parasitic resistance, and mobility degradation. The expression of correlation coefficient was analytically described, enabling the overall noise performance to be evaluated. With the consideration of QM effects, the comprehensive low frequency noise performance was simulated over the entire bias range.

• Bulletin of the Korean Chemical Society
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• 제32권10호
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• pp.3634-3640
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• 2011

We have performed quantum mechanical calculations to study the geometries and binding energies of biologically important, cyclic hydrogen-bonded complexes, such as formic acid + $H_2O$, formamidine + $H_2O$, formamide + $H_2O$, formic acid dimer, formamidine dimer, formamide dimer, formic acid + formamide, formic acid + formamidine, formamide + formamidine, and barrier heights for the double proton transfer in these complexes. Various ab initio, density functional theory, multilevel methods have been used. Geometries and energies depend very much on the level of theory. In particular, the transition state symmetry of the proton transfer in formamidine dimer varies greatly depending on the level of theory, so very high level of theory must be used to get any reasonable results.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.146-151
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• 2021

In this study, the hydrogen/deuterium (HDX) exchange mechanism of active hydrogen, nitrogen, and sulfur-containing polycyclic aromatic hydrocarbon (PAH) dissolved in toluene and deuterated methanol by atmospheric pressure photoionization (APPI) is investigated. The comparison of the data obtained using APPI suggests that aniline and benzene-1,2-dithiol contain two exchanging hydrogens. The APPI HDX that best explains the experimental findings was investigated with the use of quantum mechanical calculations. The HDX mechanism is composed of a two-step reaction: in the first step, analyte radical ion gets deuterated, and in the second step, the hydrogen transfer occurs from deuterated analyte to de-deuterated methanol to complete the exchange reaction. The suggested mechanism provides fundamentals for the HDX technique that is important for structural identification with mass spectrometry. This paper is dedicated to Professor Seung Koo Shin for his outstanding contributions in chemistry and mass spectrometry.

• Transactions on Electrical and Electronic Materials
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• 제10권2호
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• pp.40-43
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• 2009

The authors fabricated a nanopatterned surface on a GaN thin film deposited on a sapphire substrate and used that as an epitaxial wafer on which to grow an InGaN/GaN multi-quantum well structure with metal-organic chemical vapor deposition. The deposited GaN epitaxial surface has a two-dimensional photonic crystal structure with a hexagonal lattice of 230 nm. The grown structure on the nano-surface shows a Raman shift of the transverse optical phonon mode to $569.5\;cm^{-1}$, which implies a compressive stress of 0.5 GPa. However, the regrown thin film without the nano-surface shows a free standing mode of $567.6\;cm^{-1}$, implying no stress. The nanohole surface better preserves the strain energy for pseudo-morphic crystal growth than does a flat plane.

• Bulletin of the Korean Chemical Society
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• 제28권4호
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• pp.607-612
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• 2007

Relationship between charge transfer mechanism and quantum coherence has been investigated using a realtime quantum dynamics approach. In the on-the-fly filtered propagator functional path integral simulation, by separating paths that belong to different mechanisms and by integrating contributions of correspondingly sorted paths, it was possible to accurately obtain quantitative contribution of different transport mechanisms. For a 5'-GAGGG-3' DNA sequence, we analyze charge transfer processes quantitatively such that the governing mechanism alters from coherent to incoherent charge transfer with respect to the friction strength arising from dissipative environments. Although the short DNA sequence requires substantially strong dissipation for completely incoherent hopping transfer mechanism, even a weak system-environment interaction markedly destroys the coherence within the quantum mechanical system and the charge transfer dynamics becomes incoherent to some degree. Based on the forward-backward path deviation analysis, the coherence variation depending on the environment is investigated numerically.

• 전자공학회논문지A
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• 제29A권3호
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• pp.59-65
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• 1992

In this paper, the Numerov method is applied to solve the Schroedinger equation for $Al_{0.3}Ga_{0.7}AS/GaAs/Al_{0.3}Ga_{0.7}As$ double-heterojunction HEMT structures. The 3 subband energy levels, corresponding wave functions, 2-dimensional electron gas density, and conduction band edge profile are calculated from a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. In addition, 2-dimensional electron gas densities in a quantum well of double heterostructure are calculated as a function of applied gate voltage. The density in the double heterojunction quantum well is increased to about more than 90%, however, the transconductance of the double heterostructure HEMT is not improved compared to that of the single heterostructure HEMT. Thus, double-heterojunction structures are expected to be suitable to increase the current capability in a HEMT device or a power HEMT structure.

• Nuclear Engineering and Technology
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• 제49권5호
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• pp.1031-1043
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• 2017

A structural model for stress distributions of coated Zircaloy subjected to realistic incore pressure difference, thermal expansion, irradiation-induced axial growth, and creep has been developed in this study. In normal operation, the structural integrity of coating layers is anticipated to be significantly challenged with increasing burnup. Strain mismatch between the zircaloy and the coated layer, due to their different irradiation-induced axial growth, and creep deformation are found to be the most dominant causes of stress. This study suggests that the compatibility of the high temperature irradiation-induced strains (axial growth and creep) between zircaloy and the coating layer and the capability to undergo plastic strain should be taken as key metrics, along with the traditional focus on chemical protectiveness.