• Korean Chemical Engineering Research
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• v.55 no.5
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• pp.704-710
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• 2017

Although the desalination technique using gas hydrate formation is at a development stage compared to the commercially well-established reverse osmosis (RO), it still draws attention because of its simplicity and moderate operational conditions especially when using refrigerants for guest gases. In this study, DFT (density functional theory)-based molecular modeling was employed to explain the energetics of the gas hydrate formation using HFC (hydrofluorocarbon) and HCFC (hydrochlorofluorocarbon) refrigerants. For guest gases, R-134a, R-227ea, R-236fa, and R-141b were selected and three cavity structures ($5^{12}$, $5^{12}6^2$, and $5^{12}6^4$) composed of water molecules were constructed. The geometries of guest gas, cavity, and cavity encapsulating guest gas were optimized by molecular modeling respectively and their located energies were then used for the calculation of binding energy between the guest gas and cavity. Finally, the comparison of binding energies was used to propose which refrigerant is more favorable for the gas hydrate formation energetically. In conclusion, R-236fa was the best choice in terms of thermodynamic spontaneity, less toxicity, and low solubility in water.

• Journal of the Korean Chemical Society
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• v.61 no.1
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• pp.16-24
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• 2017

The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.

• Bulletin of the Korean Chemical Society
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• v.35 no.6
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• pp.1697-1702
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• 2014

A novel complex [$Zn(phen)(o-AB)_2$] [phen: 1,10-phenanthroline o-AB: o-aminobenzoic acid] was synthesized and characterized by elemental analysis and X-ray diffraction single-crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with $a=7.6397(6){\AA}$, $b=16.8761(18){\AA}$, $c=17.7713(19){\AA}$, ${\alpha}=90^{\circ}$, ${\beta}=98.9570(10)^{\circ}$, ${\gamma}=90^{\circ}$, $V=2.2633(4)nm^3$, Z = 4, F(000) = 1064, S = 1.058, $Dc=1.520g{\cdot}cm^{-3}$, $R_1=0.0412$, $wR_2=0.0948$, ${\mu}=1.128mm^{-1}$. The Zn(II) is six coordinated by two nitrogen and four oxygen atoms from the 1,10-phenanthroline and o-aminobenzoic acid to furnish a distorted octahedron geometry. The complex exhibits intense fluorescence at room temperature. Theoretical studies of the title complex were carried out by density functional theory (DFT) B3LYP method. CCDC: 898291.

• Journal of the Semiconductor & Display Technology
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• v.7 no.3
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• pp.35-39
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• 2008

We study the interaction of acetone molecule $[(CH_3)_2CO]$ on Si(001) surface using density functional theory. An acetone molecule is adsorbed on a Si atom of the Si dimer of the Si(001) surface. The adsorption of the acetone molecule on the Si atom at lower height between the two Si atoms of the dimer is more favorable than that on the Si atoms at upper height. Then we calculate an energy variation of dissociation and four-membered ring structures of the acetone molecule adsorbed on the Si surface. Total energy difference between the two structures is about 0.05 eV, indicating that the two structures are almost equally stable. Energy barrier exists when a hydrogen atom is dissociated and adsorbed on the other Si atom of the dimer, while energy barrier does not exist when the adsorbed acetone molecule changes to four-membered ring structure, except for the rotation of the acetone molecule along z-direction. Therefore, four-membered ring structure is kinetically more favorable than the dissociation structure when the acetone molecule is adsorbed on the Si(001) surface.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3727-3732
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• 2013

The interaction between metalloporphyrins and diazine tautomers was investigated using quantum chemistry method. The results showed that the metal atom in the metalloporphyrin was not coplanar with porphin ring, and zinc porphyrin has the most extent of its non-coplanar nature. The most stable complex in nine complexes was iron porphyrin. NBO analysis indicated that the interaction between the lone pair of electrons on the nitrogen atom and the unoccupied lone pair orbital of metal contributes significantly to the stability of the complexes. Through the conceptual DFT parameter and Fukui dual descriptor, the thermodynamic stability and reactivity of complexes were analyzed. The density difference function (DDF) analyzes were performed to explore the rearrangement of electronic density after the coordination interaction. NICS calculation indicated that metalloporphyrin aromaticity was reduced after the coordination interaction, and aromaticity of diazine tautomer was increased along direction vector of the coordination interaction force.

• 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.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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• pp.107-108
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• 2008

We calculated orthorhombic-NiSi (010)/Si superstructure. Orthorhombic-NiSi was changed to tetragonal structure to be matched with Si substrate. Eight models were produced by the type of Si substrate. In the case of orthorhombic-NiSi (010)/Si (020)[00-1], it was the most favorable energetically and the shortest of the distance between two superstructures. However, in the case of orthorhombic-NiSi (010)/Si (010)[00-1], it was the most unfavorable energetically and the longest of the distance. The energy and distance of orthorhombic-NiSi (010)/Si superstructure were changed by the coordination number of Ni atom and the bond length of atom-atom at the interface.

• New & Renewable Energy
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• v.8 no.1
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• pp.24-34
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• 2012

The main issue of boron doped p-type czochralski-grown silicon solar cells is the degradation when they are exposed to light or minority carriers injection. This is due to the meta-stable defect such as boron-oxygen in the Cz-Si material. Although a clear explanation is still researching, recent investigations have revealed that the Cz-Si defect is related with the boron and the oxygen concentration. They also revealed how these defects act a recombination centers in solar cells using density function theory (DFT) calculation. This paper reviews the physical understanding and gives an overview of the degradation models. Therefore, various methods for avoiding the light-induced degradation in Cz-Si solar cells are compared in this paper.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4199-4204
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• 2011

Using models simulating the environment of two distinct adsorption sites of $H_2$ in metal-organic framework-5 (MOF-5), binding energies of $H_2$ to MOF-5 were evaluated at the MP2 and CCSD(T) level. For organic linker section modeled as dilithium 1,4-benzenedicarboxylate ($C_6H_4(COO)_2Li_2$), the MP2 and CCSD(T) basis set limit binding energies are estimated to be 5.1 and 4.4 kJ/mol, respectively. For metal oxide cluster section modeled as $Zn_4O(CO_2H)_6$, while the MP2 basis set limit binding energy estimate amounts to 5.4 kJ/mol, CCSD(T) correction to the MP2 results is shown to be insignificant with basis sets of small size. Substitution of benzene ring with pyrazine ring in the model for the organic linker section in MOF-5 is shown to decrease the $H_2$ binding energy noticeably at both the MP2 and CCSD(T) level, in contrast to the previous study based on DFT calculation results which manifested substantial increase of $H_2$ binding energies upon substitution of benzene ring with pyrazine ring in the similar model.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.438-438
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• 2011

White light-emitting diodes (LEDs), the so-called next-generation solid-state lighting, offer benefits in terms of reliability, energy-saving, maintenance, safety, lead-free, and eco-friendly. Recently, rare-earth-doped oxynitride or nitride compounds have attracted a great deal of interest as a photoluminescent material because of their unique luminescent property, especially for white LEDs applications. Ce doped ${\beta}$-SiAlON has been studied as a wavelength conversion phosphor in white LEDs thanks to its high absorption rates, high quantum efficiency, and excellent thermal stability. Previously researches were not enough to understand the detail mechanism and characteristics of ${\beta}$-SiALON. The bandgap structures and electronic structures were not exact due to limitation of calculation methods. In this study, to elucidate the Ce doping effect on the SiAlON system, accurate band structures and electronic structure of the Ce doped ${\beta}$-SiAlON was intensively investigated using density functional theory calculations. In order to get a better description of the band gaps, MBJLDA method were used. We have found a single Ce atom site in ${\beta}$-SiAlON super cell. Furthermore, the density of state, band structure and lattice constant were intensively investigated.