• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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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.

• Journal of the Korean Ceramic Society
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• v.53 no.2
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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.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.7
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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.

• Korean Journal of Materials Research
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• v.29 no.8
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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.

• Journal of Wetlands Research
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• v.20 no.3
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• pp.263-271
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• 2018

In this study, we analyzed the removal efficiency of ammonia nitrogen and phosphate dependant on the column depths using various absorbents such as zeolite silica sand, and activated carbon through the column test. In addition, we analyzed electrochemical adsorption behaviors of ammonia nitrogen and phosphate through the quantum mechanical calculation based on density functional theory calculation. Experimental results represent the removal efficiency of ammonia nitrogen and phosphate are zeolite > activated carbon > silica sand, and activated carbon > zeolite > silica sand, respectively. Zeolite shows high adsorption property for ammonia nitrogen over 90%, regardless of the column depth, while activated carbon exhibits high adsorption property for both ammonia nitrogen and phosphate as the column depth for filter media increases. Theoretical findings using DFT calculation for the adsorption behaviors of adsorbents (activated carbon and silica sand) and nutrients ($PO_4{^{3-}}$, $NH_4{^{+}}$) show that activated carbon represented narrower HOMO-LUMO band gap with high adsorption energy, and even more favorable environment for electron adsorption than silica sand, which leads to the effective removal of nutrients.

• Proceedings of the Korean Magnestics Society Conference
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• 2012.05a
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• pp.80-80
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• 2012

• 한국신재생에너지학회:학술대회논문집
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• 2005.11a
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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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• v.49 no.8
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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.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.35 no.6
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• pp.556-561
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• 2022

Computational material science as an application of Density Functional Theory (DFT) to the discipline of material science has emerged and applied to the research and development of energy materials and electronic materials such as semiconductor. However, there are a few difficulties, such as generating input files for various types of materials in both the same calculating condition and appropriate parameters, which is essential in comparing results of DFT calculation in the right way. In this tutorial status report, we will introduce how to create crystal structures and to prepare input files automatically for the Vienna Ab initio Simulation Package (VASP) and Gaussian, the most popular DFT calculation programs. We anticipate this tutorial makes DFT calculation easier for the ones who are not experts on DFT programs.

• Bulletin of the Korean Chemical Society
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• v.26 no.1
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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.