• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.137-137
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• 2013

The most stable adsorption structures and their corresponding energies of 4-pyridone, 4-hydroxypyridine, 2-pyridone and 2-hydroxypyridine have been investigated by Density Functional Theory (DFT) calculation method and high-resolution photoemission spectroscopy (HRPES). We confirmed that between the two reaction centers of 4- and 2-pyridone, only O atom of carbonyl functional group can act as a Lewis base and thus, O dative bonding structure is the most stable. On the other hand, we clarified that both the two reaction centers (the cyclic N atom and the O atom of hydroxyl functional group) of 4- and 2-hydroxypyridine (tautomers of 4- and 2-pyridone) can successfully function as a Lewis base. Through the interpretation of the N 1s and O 1s core level spectra obtained using HRPES, we could confirm the electronic structures and bonding configurations of these molecules with a coverage dependence on the Ge(100) surface.

• 한국세라믹학회지
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• 제53권2호
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• pp.184-193
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• 2016

This review deals with computational treatments of subatomic levels of matter based on density functional theory (DFT), and tries to identify several current trends, which are largely consequences of the ever-increasing power of computers, which has substantially extended the performance of conventional DFT beyond its original scope. This review mainly focuses on the conceptual outline, rather than on lines of equations, highlighting several examples of calculations for each topic. It should be noted that these issues are hardly new to leading groups in the field, but certainly are for materials people in general. It should also be noted that the on-going efforts will continue and lead to a larger system size, a longer time scale, a higher accuracy, and a better efficiency of calculation for years to come.

• 한국전기전자재료학회논문지
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• 제18권7호
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• pp.589-593
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• 2005

The electronic states of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, were calculated using the density functional theory. In this study, the calculation was performed by two Programs; the discrete variational Xa (DV-Xa) method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using DV-Xa. The optimized crystal structures calculated by VASP were compared to the measured structures. The density of state and the energy levels of dopant elements were shown and discussed in association with properties.

• 한국재료학회지
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• 제29권8호
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• pp.477-482
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• 2019

The magnetic properties and electronic structures of the B20 crystal structure MnGe and MnSi were investigated using the density functional theory with local density approximation. The low symmetry of the B20 crystal structure plays a very important role to make electromagnetic characteristics of these materials. The important result of the calculations is that it can be observed the appearance of a pair of gaps in the density of states near the Fermi level in both compounds. These features are results from d-band splitting by the low symmetry of the crystal field from B20 crystal structure. It can be seen that there is half-metallic characteristics from the density of states in both compounds. The calculation shows that the value of magnetic moment of MnGe is 5 times bigger than that of MnSi even though they have same crystal structure. The electronic structures of paramagnetic case have a very narrow indirect gap just above the Fermi level in both compounds. These gaps acquire some significance in establishing the stability of the ferromagnetic states within the local density approximation. Calculation shows that the Mn 3d character dominates the density of states near the Fermi level in both materials.

• 한국습지학회지
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• 제20권3호
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• pp.263-271
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• 2018

생활 하수 및 농축산 폐수를 통한 하천으로의 다량의 질소와 인의 유입은 부영양화를 초래하여 하천 자정작용에 악영향을 끼친다. 본 연구에서는 컬럼 실험을 통한 흡착제(활성탄, 제올라이트, 여과사)의 여재층 높이에 따른 암모니아성 질소, 인산염 제거특성을 분석하고, 밀도범함수이론(density functional theory, DFT)를 바탕으로 한 양자역학적 전산 모사를 통해 흡착제와 암모니아성질소($NH_4{^{+}}$)와 인산염($PO_4{^{3-}}$)에 대한 화학적 흡착 거동을 분석하였다. 컬럼 실험 결과, 암모니아성 질소에 대한 제거효율은 제올라이트(95.1%)>활성탄(65.8%)>여과사(10.7%), 인산염의 제거효율은 활성탄(99.6%)>제올라이트(18.8%)>여과사(10.9%) 순으로 나타났다. 제올라이트의 경우, 여재층의 높이에 관계없이 90%이상의 암모니아성 질소에 대한 높은 흡착력을 가졌고, 활성탄의 경우 여재층의 높이가 증가할수록 인과 질소에 대한 높은 흡착효율을 가졌다. DFT를 이용한 흡착제(산화 알루미늄, 활성탄, 여과사)와 영양염류($PO_4{^{3-}}$, $NH_4{^{+}}$)에 대한 흡착거동 분석결과, 제올라이트는 암모니아성 질소($NH_4{^{+}}$)에 대한 높은 흡착에너지(-6.43 eV)를 가졌다. 활성탄의 경우 여과사보다 좁은 HOMO-LUMO 밴드갭을 가져, 전자 이동에 유리한 환경을 조성하여 높은 흡착에너지(-7.10eV)로 영양염류가 제거되는 것을 확인할 수 있었다.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2012년도 임시총회 및 하계학술연구발표회
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• pp.80-80
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• 2012

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2005년도 제17회 워크샵 및 추계학술대회
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• pp.634-637
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• 2005

Hydrogen adsorption mechanism onto the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the predict ion of interact ion energies between hydrogen and potential adsorption sites of MOF was utilized after the evaluation with the various functionals for interaction energy of $H_2C_6H_6$ model system the adsorption energy of hydrogen molecule into MOF was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, the hydrogen adsorption into MOF follows a cooperative mechanism in which the initial metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, it was found that the interaction strength between the simple benzene ring with hydrogen is significantly reinforced when the benzene ring has been incorporated into the framework of MOFs.

• Nuclear Engineering and Technology
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• 제49권8호
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• pp.1778-1782
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• 2017

The interaction of $NpO^+_2$ with $Cl^-$ was studied using visible-near-infrared spectroscopy in $NaCl-Ca-Cl_2-NaClO_4$, $NaCl-NaClO_4$, and $CaCl_2-NaClO_4$ solutions with ionic strength (I) of 6M. The spectra of $NpO^+_2$ around 980 nm varied with $Cl^-$ concentration in the $NaCl-CaCl_2-NaClO_4$ and $NaCl-NaClO_4$ solutions at [$Cl^-$] ${\geq}3.5M$, but not in the $CaCl_2-NaClO_4$ solution. Assuming the 1:1 interaction between $NpO^+_2$ and $Cl^-$, the apparent equilibrium constants at I = 6M were evaluated. The presence of $Ca^{2+}$ was found to destabilize overall interaction between $NpO^+_2$ and $Cl^-$. The observations were consistent with the density functional theory calculation.

• 한국전기전자재료학회논문지
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• 제35권6호
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• pp.556-561
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• 2022

밀도범함수이론(density functional theory, DFT)이 등장한 이래로, 이를 재료과학에 적용하여 에너지 재료 및 반도체와 같은 전자재료들의 연구개발에 활발하게 활용되고 있다. 하지만 DFT 계산 프로그램을 실행할 때 필요한 입력 파일 생성 시 여러 가지 소재들에 대해 동일한 계산 조건을 맞춰 주고 파라미터들을 알맞게 설정해 줘야 올바른 계산 결과 비교가 가능한데, 이런 부분들에 대해 진입 장벽이 높다는 어려움이 있다. 이에 본 논문에서는 Python Materials Genomics (pymatgen) 파이썬 패키지를 이용해 분자 및 결정구조를 다루고 널리 사용되는 DFT 계산 프로그램인 Vienna Ab initio Simulation Package (VASP) 및 Gaussian 입력 파일 생성에 대해 소개하고자 한다. 이를 통해 해당 프로그램에 대한 전문적인 지식이 많지 않더라도 보다 일관적인 계산 조건에서 결과들을 손쉽게 수행할 수 있게 되기를 기대한다.

• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.43-46
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• 2005

Reaction energies were determined for reductive ring-opening reactions of Li$^+$-coordinated ethylene carbonate (EC) and vinylene carbonate (VC) by a density functional method. We have also explored the ring-opening of Li$^+$-EC and Li$^+$-VC by reaction with a nucleophile (CH$_3$O$^-$.) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH$_3$OCH$_2$CH$_2$OCO$_2$Li (O$_2$-C$_3$ cleavage) for Li$^+$-EC +CH$_3$O$^-$., and CH$_3$OCHCHOCO$_2$Li (O$_2$-C$_3$ cleavage) and CH$_3$OCO$_2$CHCHOLi (C$_1$-O$_2$ cleavage) for Li$^+$-VC +CH$_3$O$^-$.. The opening of VC would occur at the C$_1$-O$_2$ side by a kinetic reason, although the opening at the O$_2$-C$_3$ side is more favorable thermodynamically.