• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.61-61
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• 2010

In the present work, we present the optimized the hybrid structures of carbon nanotubes (CNTs) and metal nanocomposites including Cu, Al, Co and Ni using the first principle calculations based on the density functional theory. 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 application of defective or functionalized CNTs has thus attracted great attention to enhance the interfacial strength of CNT/metal nanocomposites. Herein, we design the various hybrid structures of the single wall CNT/metal complexes and characterize the interaction between single wall CNTs and various metals such as Cu, Al, Co or Ni. First, differences in the binding energies or electronic structures of the CNT/metal complexes with the topological defects, such as the Stone-Wales and vacancy, are compared. Second, the characteristics of functionalized CNTs with various surface functional groups, such as -O, -COOH, -OH interacting with metals 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 metal. The binding energy is also greatly increased when it is absorbed on the defects of CNTs. 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[1].

• ETRI Journal
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• v.34 no.6
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• pp.966-969
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• 2012

From a practical viewpoint, the topic of electrical stability in oxide thin-film transistors (TFTs) has attracted strong interest from researchers. Positive bias stress and constant current stress tests on indium-gallium-zinc-oxide (IGZO)-TFTs have revealed that an IGZO-TFT with a larger Ga portion has stronger stability, which is closely related with the strong binding of O atoms, as determined from an X-ray photoelectron spectroscopy analysis.

• Korean Journal of Materials Research
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• v.18 no.6
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• pp.313-317
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• 2008

[ $LaFeO_3$ ] powders were synthesized using a method involving solution combustion, and the surface properties of these powders were examined by x-ray photoelectron spectroscopy. As the amount of fuel increased during the synthesis, the $LaFeO_3$ powders became amorphous with a large plate-like shape. It was found that the O 1s spectra were composed of two types of photoelectrons by deconvolutioning the spectra. Photoelectrons with higher binding energy come from adsorbed oxygen ($O^-$) whereas those with lower energy come from lattice oxygen ($O^{2-}$). The ratio of adsorbed and lattice oxygen increased as the ratio of the fuel and nitrate (${\Phi}$) increased. The binding energy of both types of oxygen increased as ${\Phi}$ increased due to the formation of carbonates.

• Bulletin of the Korean Chemical Society
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• v.16 no.2
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• pp.164-168
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• 1995

The band structure of nickel monoxide having a cation defect rock salt structure is calculated by means of the tight-binding extended Huckel method. The calculation is also made for the net charge, the DOS, the COOP, the electron density of the constituent atoms, and the O 1s binding energy shift when one of the adjacent nickel atoms is defected. It is found that the band gap near the Γ direction on the Brillouin zone is about 0.2 eV, and that all of the properties calculated including the electronic structure of the oxygen atom are more effectively affected by the surface defect than the inside one. The core O 1s binding energy shift is calculated by the use of valence potential method and the results are very satisfactory in comparison with the XPS experimental findings.

• 한국신재생에너지학회:학술대회논문집
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• 2007.06a
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• pp.196-199
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• 2007

The chemical states of oxygen on the surfaces of $Pr_{1-x}Sr_{x}CoO_{3}$ (x=0.5 and 0.7) oxide systems were investigated by X-ray photoelectron spectroscopy. Merged oxygen peaks of $Pr_{1-x}Sr_{x}CoO_{3}$ (x=0.5 and 0.7) oxides could be divided as five sub-peaks. These five sub-peaks could be defined as lattice oxygen ($O_{L}$). chemisorbed oxygen peaks ($O_{C}$) and hydroxyl condition oxygen peak ($O_{H}$). In case of the $Pr_{0.5}Sr_{0.5}CoO_{3}$ and $Pr_{0.3}Sr_{0.7}CoO_{3}$, the binding energy (BE) of oxygen lattice were located at same BE. However, the BE of chemisorbed oxygen peaks including oxygen vacancy shows different BE. Especially, it was found that BE of chemisorbed oxygen peaks was increased when more Sr were substituted. Comparing atomic percentages of oxygens of $Pr_{0.5}Sr_{0.5}CoO_{3}$ and $Pr_{0.3}Sr_{0.7}CoO_{3}$, the ratio of $Pr_{0.3}Sr_{0.7}CoO_{3}$ was higher than that of $Pr_{0.5}Sr_{0.5}CoO_{3}$. It showed more chemically adsorbed site including oxygen vacancies were existed in $Pr_{0.3}Sr_{0.7}CoO_{3}$.

• Journal of the Korean Ceramic Society
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• v.31 no.6
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• pp.587-594
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• 1994

(Ba, Sr)TiO3-based PTCR ceramics were sintered and cooled down with various cooling conditions in the air. AES was applied to investigate the composition change in the grain boundary and bulk area of oxidatively cooled samples. Ba component was deficit in grain boundary region, while oxygen was abundant than bulk region. The discrete changes of oxygen binding energies were confirmed in the grain boundary region of the heavily oxidized samples. It was supposed that the large binding energy shift resulted from the oxidation of the segregated Mn in grain boundary region and this idea was supported by the DV-X$\alpha$ molecular energy simulation.

• Applied Chemistry for Engineering
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• v.3 no.2
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• pp.240-246
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• 1992

The electronic structure of oxygen atom of cation-exchanged zeolite was investigated by utilizing X-ray photoelectron spectroscopy(XPS). The obtained $O_{1S}$ spectra of $Na^+-$, $Fe^{2+}-$ and $Fe^{3+}-$ exchanged zeolite X and Y were deconvoluted to demonstrate electronic binding energy of framework oxygens. There were 2-3 bands in each spectrum. The characteristics of separated band have been studied in terms of binding energy and relative area of $O_{1S}$ electron with respect to the exchanged cation. Those bands were assigned to the bridged oxygen in framework (band 1), cation bonded oxygen in cationic site (band 2) and oxygen in water coordinated to the cation (band 3) each other. The band 1 occupying the majority area of $O_{1S}$ spectrum was shifted to higher region on binding energy according to the decrease of Al content in zeolite.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.491-496
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• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• 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.

• Rapid Communication in Photoscience
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• v.4 no.2
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• pp.41-44
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• 2015

Biomolecular photo-damaging activity of a water-soluble cationic porphyrin was examined using human serum albumin (HSA), a water-soluble protein as a target biomolecule model by a fluorometry. Dichlorophosphorus(V) tetraphenylporphyrin ($Cl_2P(V)TPP$), was synthesized and used as a photosensitizer. This porphyrin could bind to HSA and cause the photosensitized oxidation of HSA through the singlet oxygen generation and the oxidative photo-induced electron transfer (ET). Near infrared emission spectroscopy demonstrated the photosensitized singlet oxygen generation by this porphyrin. Decrement of the fluorescence lifetime of $Cl_2P(V)TPP$ by HSA supported the ET mechanism. Furthermore, the estimated Gibb's energy indicated that the ET mechanism is possible in the terms of energy. Because oxygen concentration in cancer cell is relatively low, ET mechanism is considered to be advantageous for photosensitizer of photodynamic therapy.