• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.384.2-384.2
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• 2014

We investigated the electrical and structural properties of chemical vapor deposition (CVD)-grown graphene and post treated by O2 plasma. For the patterning of graphene, the plasma technology is generally used and essential for etching of graphene. But, the cautious O2 plasma treatments are required to avoid the damage in graphene edge which can be the harmful effects on the device performance. To analyze the effects of plasma treatment on structural properties of graphene, the change of surface morphology of graphene are measured by scanning electron microscope and atomic force microscope before and after plasma treatment. In addition, the binding energy of carbon and oxygen are measured through to X-ray photoelectron spectroscopy. After plasma treatment, the severe changes of surface morphology and binding energy of carbon and oxygen were observed which effects on the change of sheet resistance. Finally, to analyze of graphene characteristics, we measured the Raman spectroscopy. The measured results showed that the plasma treatment makes the upward of D-peak and downward of G'-peak by elevated power of plasma.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.476-476
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• 2011

Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The interfacial strength between CNT and metal matrix is thus one of the key factors for successful development of the CNT/metal composites. Defective or functionalized CNT has been considered to enhance the interfacial strength of nanocomposites. In the present work, we design the various realistic hybrid structures of the single wall CNT/Cu complexes and characterize the interaction between single wall CNTs and Cu nano-particle and Cu13 cluster using first principle calculations. The characteristics of functionalized CNTs with various surface functional groups, such as -COOH, -OH, and -O interacting with Cu are investigated. We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and Cu. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT/Cu composite.

• Bulletin of the Korean Chemical Society
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• v.28 no.8
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• pp.1358-1362
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• 2007

The structures, energetics and transfer integrals of the acene tetramers up to pentacene are investigated with the ab initio molecular orbital method at the level of second-order Møller-Plesset perturbation theory (MP2). Calculated geometries for the herringbone-style structures found in the crystal structure were characterized as local minima, however the geometrical discrepancy between crystal and MP2 theoretical structure is reasonably small. The binding energy of pentacene tetramer was calculated up to 40 kcal/mol (MP2/6-31G(d)) and about 90 kcal/mol (MP2/aug-cc-pVDZ), and the latter seems to be too much overestimated. The tendency of the hole transfer integrals computed with ab initio MP2/3-21G(d) geometry is well agreement with those estimated with crystal structure with some discrepancy, and the gradual increment of the transfer integrals at the crystal geometry is attributed to mainly packing structure rather than the intrinsic property of acene such as a size of acene.

• Industry Promotion Research
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• v.1 no.1
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• pp.1-6
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• 2016

To research the correlation between the amorphous and crystal structure of oxide semiconductors, AZO and IGZO films were deposited and annealed with various temperatures in a vacuum state. AZO increased the degree of crystal structure with increasing the annealing temperature, but IGZO became an amorphous structure after the annealing process at high temperature. The series of AZO films with various annealing temperatures showed the chemical shift from the analyzer of PL and O 1s spectra, but the results of IGZO films by PL and O 1s spectra were not observed the chemical shift. The binding energy of oxygen vacancy of AZO with a crystal structure was 531.5 eV, and that of IGZO with an amorphous structure was 530 eV as a lower binding energy.

• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.423-428
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• 2009

The comparative study of three calix[4]heterocycles (calix[4]pyrrole, calix[4]furan, and calix[4]thiophene) has been theoretically performed by using high-level density functional theory (DFT) at the MPWB1K/6-311G$^{**}$//B3LYP/6- 311G$^{**}$ level. The effect of different hetero-atoms (nitrogen, oxygen, and sulfur) placed in the heterocycles on the conformational flexibility, thermodynamic stability order, cavity sizes, charge distributions, and binding propensities are examined. The thermodynamic stability differences between the conformers are found to be much greater in calix[4]pyrrole compared to those in calix[4]furan and calix[4]thiophene. Relatively larger NH group and higher dipole of a pyrrole ring in calix[4]pyrrole contribute to the higher energy barrier for the conformational conversions and relatively rigid potential energy surface compared to the case of calix[4]furan and calix[4]thiophene. The computational results herein provide theoretical understanding of the conformational flexibility and the thermodynamic nature which can be applied to understand the complexation behavior of the three calix[4]heterocycles.

• Bulletin of the Korean Chemical Society
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• v.30 no.6
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• pp.1257-1261
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• 2009

We present the theoretical and experimental results of $^{31}P$ NMR and low energy CID MS/MS study of $Hg^{2+}$ binding to fenitrothion (FN). The calculated $^{31}P$ NMR chemical shifts order for FN with $Hg^{2+}$ complex is in good agreement with experimental $^{31}P$ NMR chemical shifts order. The experimental and theoretical $^{31}P$ NMR study of organophosphorus pesticide with $Hg^{2+}$ gives to important information for organophosphorus pesticide metal complexes. ESI-MS and low energy CID MS/MS experiments of $Hg^{2+}$-FN complexes combined with accurate mass measurements give insight into the metal localization and allow unambiguous identification of fragments and hydrolysis products.

• Genomics & Informatics
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• v.12 no.4
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• pp.276-282
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• 2014

The disease tuberculosis, caused by Mycobacterium tuberculosis (MTB), remains a major cause of morbidity and mortality in developing countries. The evolution of drug-resistant tuberculosis causes a foremost threat to global health. Most drug-resistant MTB clinical strains are showing resistance to isoniazid and rifampicin (RIF), the frontline anti-tuberculosis drugs. Mutation in rpoB, the beta subunit of DNA-directed RNA polymerase of MTB, is reported to be a major cause of RIF resistance. Amongst mutations in the well-defined 81-base-pair central region of the rpoB gene, mutation at codon 450 (S450L) and 445 (H445Y) is mainly associated with RIF resistance. In this study, we modeled two resistant mutants of rpoB (S450L and H445Y) using Modeller9v10 and performed a docking analysis with RIF using AutoDock4.2 and compared the docking results of these mutants with the wild-type rpoB. The docking results revealed that RIF more effectively inhibited the wild-type rpoB with low binding energy than rpoB mutants. The rpoB mutants interacted with RIF with positive binding energy, revealing the incapableness of RIF inhibition and thus showing resistance. Subsequently, this was verified by molecular dynamics simulations. This in silico evidence may help us understand RIF resistance in rpoB mutant strains.

• Industry Promotion Research
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• v.1 no.2
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• pp.13-17
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• 2016

ZTO films were annealed in a vaccum atmosphere conditions to research the temperature dependency of current-voltage characteristics. The ZTO film annealed in a vacuum became an amorphous structure but films annealed in an atmosphere condition had a crystal structure. The defects or depletion layer were formed by the electron-hole combination after annealing processes, and the electrical properties were changed depending on the crystal structure, binding energy and the variation of carriers. ZTO became more crystal-structural with increasing the annealing temperature, and the current increased at ZTO film annealed at $150^{\circ}C$ with Schottky contact.

• Journal of the Semiconductor & Display Technology
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• v.14 no.4
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• pp.20-24
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• 2015

This study was explained the correlation between the O 1s spectra and the crystallization of ITO thin films. The crystal structure of ITO thin films changed with various annealing temperatures and annealing methods such as atmosphere or vaccum conditions. The amorphous structure observed from XRD pattern showed the O 1s spectra with 531.2 eV, and the crystal structure of annealed ITO films analyzed by XRD pattern had the O 1s spectra of 529.8 eV as lower binding energy then the 531.2 eV. Oxygen in view of ITO films was related to the crystallization, and the ITO films annealed in an atmosphere pressure showed higher crystal structure than the ITO annealed in a vaccum. It was indicated that the amorphous structure had higher binding energy than the crystal structure analyzed by O 1s spectra of ITO films.

• Journal of the Korean Magnetic Resonance Society
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• v.13 no.2
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• pp.143-153
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• 2009

Luteinizing Hormone Releasing Hormone (LHRH) is composed of 10 amino acids, and is best known as a neurotransmitter. Because of the 80% homology in animals, much more concerns have focused on the substances that have similar functions or can control LHRH. Ni, Cu-LHRH complexes were synthesized. The degree of complexation was monitored by $^1H,\;^{13}C$-NMR chemical shifts, and final products were identified by ESI-Mass spectrum. Solution-state structure determination of Ni-LHRH complex was accomplished by using NMR results and NMR-based distance geometry (DG). Interproton distances from nuclear Overhauser effect spectroscopy (NOESY) were utilized for the molecular structure determination. Results were compared with previous structures obtained from energy minimization and other spectroscopic methods. Structure obtained in this study has a cyclic conformation which is similar to that of energy minimized, and exhibits a specific a-helical turn with residue numbers (2~7) out of 10 amino acids. Comparison of chemical shifts and EPR studies of Ni, Cu-LHRH complexes exhibit that Ni-LHRH complex has same binding sites with the 4-coordination mode as in Zn-LHRH complex.