• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.4-5
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• 2010

The surface phonon is defined as a coherent vibrational excitation of surface atoms propagating along the surface. It is characterized by a phonon dispersion curves, which were extensively studied in 1990's using helium atom scattering and high-resolution electron-energy-loss spectroscopy (HREELS)[1].The understanding is mainly based on the theoretical framework of a classical bond model or cluster calculations. The recent sample preparation and first principles calculations open the naval way to deep insight for surface phonon problems. The surface phonon dispersion on the hydrogen-terminated Si(111)-($1{\times}1$) surface [H:Si(111)] is the typical system and already reported experimentally [2] and theoretically [3], although the understandingis incomplete. The sample contaminated by the oxygen atoms on the surface and the calculations were also classical. In this study, firstly, we have prepared an ultra-clean H:Si(111) surface [4] and measured the surface phonon dispersion curvesusing HREELS. Secondly, we have performed first-principles density functional calculations with the projector augmented wave functionals, as implemented in VASP, using generalized gradient approximations. We used aslab of six silicon layers and both top and bottom surfaces were terminated with hydrogen atoms. Finally, we have compared with the surface phonon dispersion of deuterium-terminatedSi(111)-($1{\times}1$) surface[5] and led to our conclusions. The Si-H stretching and the bending modes are observed at 258.5 and 78.2 meV, respectively. These energies are the same as the previously reported values [2], but the energy-loss peaks at the lower energy regions are dramatically shifted. Through this combination study, we have formulated the procedure of preparing ultra-clean H:Si(111)/D:Si(111), which was confirmed by HREELS vibrational analysis. The Si surface will be utilized for further nano-physics research as well as for the materials for nano-fubrication.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.130-137
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• 1991

The following new cryptand 221 complexes of lanthanides(Ⅲ) and dioxouranium(Ⅵ) nitrate have been synthesized: $(Ln(C_{16}H_{32}N_2O_5)(H_2O)_2(NO_3)_3\ and \((UO_2)_2(C_{16}H_{32}N_2O_5)(H_2O)_4(NO_3)_4$. These complexes have been identified by elemental analysis, moisture titration, conductivity measurements and various spectroscopic techniques. The proton and carbon-13 NMR as well as calorimetric measurements were used to study the interaction of cryptand 221 with La(Ⅲ), Pr(Ⅲ ), Ho(Ⅲ) and $UO_2(Ⅱ)$ ions in nonaqueous solvents. The bands of metal-oxygen atoms, metal-nitrogen atoms and O-U-O in the IR spectra shift upon complexation to lower frequencies, and the vibrational spectra ({\delta}NMN$) of metal-amide complexes in the crystalline state exhibit lattice vibrations below 300 $cm^{-1}$. The NMR spectra of the lanthanides(Ⅲ) and dioxouranium(Ⅵ) nitrate complexes in nonaqueous solvents are quite different, indicating that the ligand exists in different conformation, and also the $^1H$ and $^{13}C-NMR$ studies indicated that the nitrogen atom of the ring has greater affinity to metal ions than does the oxygen atom, and the planalities of the ring are lost by complexation with metal ions. Calorimetric measurements show that cryptand 221 forms more stable complexes with $La^{3+}$ and $Pr^{3+}$ ions than with $UO^{22+}$ ion, and $La^{3+}/Pr^{3+}$ and $UO^{22+}/Pr^{3+}$ selectivity depends on the solvents. These changes on the stabilities are dependent on the basicity of the ligand and the size of the metal ions. The absorption band (230-260 nm) of the complex which arises from the direct interaction of macrocyclic donor atoms with the metal ion is due to n-{\delta}*$ transition and also that (640-675 nm) of $UO^{22+}$-cryptand 221 complex, which arises from interaction between two-dioxouranium(Ⅵ) ions in being out of cavity of the ligand ring is due to d-d* transition.

• Nuclear Engineering and Technology
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• v.55 no.5
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• pp.1757-1762
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• 2023

Radiological hazards from external exposure of naturally occurring radioactive materials (NORM) scales residues, generated during the extraction process of oil and gas production in southern Algeria, are evaluated. The activity concentrations of ²²⁶Ra, ²³²Th, and ⁴⁰K were measured using high-purity gamma-ray spectrometry (GeHP). Mean activity concentration of ²²⁶Ra, ²³²Th and ⁴⁰K, found in scale samples are 4082 ± 41, 1060 ± 38 and 568 ± 36 Bq kg^-1, respectively. Radiological hazard parameters, such as radium equivalent (Ra_eq), external and internal hazard indices (H_ex, H_in), and gamma index (I_γ) are also evaluated. All hazard parameter values were greater than the permissible and recommended limits and the average annual effective dose value exceeded the dose constraint (0.3 mSv y^-1). However, for occasionally exposed workers, the dose rate of 0.65 ± 0.02 mSv y^-1 is lower than recommended limit of 1 mSv y^-1 for public.

• Journal of the Korean Wood Science and Technology
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• v.37 no.1
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• pp.87-93
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• 2009

Properties and chemical bonding of wood charcoal were investigated to understand the chemistry occurring in wood carbonization. From the pH changes of wood charcoal, it is revealed that it becomes acidic to weakly basic for charcoal carbonized at about $300^{\circ}C$, whereas it turns to basic at higher carbonization temperature higher than $600^{\circ}C$. Also, the ratio of carbon atoms in the charcoal was increased with increasing the carbonization temperature, while those of oxygen and hydrogen atoms. This tendency was significant when the carbonization temperature was increased up to $600^{\circ}C$ and the ratio changes of the atoms became stable at above $600^{\circ}C$. In the changes of chemical bonding, the ratio of C-C bonding was increased and those of C-O-H and C-O-R bonding was decreased significantly. It is considered that bondings connected to oxygen atoms tends to be broken, and the ratio of C-C bonding increased. Consequently, it is expected that this change may causes occurrence of new functional groups. In addition to that, it seems to be that the chemical bondings undergo the partial decomposition, formation, and recombination steps, Because ratio of C=O bonding tended to be increased or decreased by increasing the carbonization temperature. This understanding of chemical bond changes in charcoal can be a compensative consideration on the knowledges made only by physical parameters in the properties of micro-pore which has limited to explain the phenomenon. Also, it is considered that this can be treated as a basic knowledge for upgrading and development of use of wood charcoal.

• Bulletin of the Korean Chemical Society
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• v.28 no.3
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• pp.421-426
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• 2007

A linking ligand containing sulfur donor atoms in the terminal thiophene rings, 1,2-bis(thiophen-2-ylmethylene) hydrazine (L), was prepared by Schiff-base condensation. Ligand L reacted with [PdCl2(NCPh)2] to produce a molecular Pd compound [PdL2Cl2] (1). On the other hand, it reacted with AgNO3 and AgClO4 to produce a 2-D network [AgL0.5(NO3)] (2) and a 1-D polymer [AgL]ClO4 (3), respectively, whose structures are based on secondary intermolecular forces such as H-bonding, van der Waals interaction, and π-π stacking. Polymer 2 exhibited photoluminescence at room temperature in the solid state.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.267-267
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• 2010

The continuous change in the electronic band structure of metal-adsorbed bilayer graphene was calculated as a function of metal coverage using first-principles calculations. Instead of modifying the unit cell size as a function of metal coverage, the distance between the metal atoms and bilayer graphene in the same $2{\times}2$ unit unit cell was controlled to change the total charges transferred from the metal atoms to bilayer graphene. The validity of the theoretical method was confirmed by reproducing the continuous change in the electronic band structure of K-adsorbed epitaxial bilayer graphene, as shown by Ohta et al. [Science 313, 951 (2006)]. In addition, the changes in the electronic band structures of undoped, n-type, and p-type bilayer graphene were studied schematically as a function of metal coverage using the theoretical method.

• Bulletin of the Korean Chemical Society
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• v.20 no.10
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• pp.1136-1144
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• 1999

The collision-induced reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on a silicon (001)-(2×1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which then are coupled to the heat bath, i.e., the bulk solid phase. The potential energy of the Hads‥Hgas interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Hads-Si bond. All reactive events occur on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability shows the maximum near 700K as the gas temperature increases, but it is nearly independent of the surface temperature up to 700 K. Over the surface temperature range of 0-700 K and gas temperature range of 300 to 2500 K, the reaction probability lies at about 0.1. The reaction energy available for the product states is small, and most of this energy is carried away by the desorbing H2 in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the bulk solid phase.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.320-323
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• 2015

본 연구에서는 18 atoms unit cell graphene film을 기반으로 한 graphene/h-BN heterostructure의 bandgap 변화에 대해 EDISON LCAODFTLab simulator의 DFT기반 전자구조계산을 통해 알아보았다. Graphene 상에 BN-doping 형태로 주어진 여러 heterostructure의 전자구조계산을 통해 태양전지의 이론적 최적효율을 나타내는 1.2eV 정도의 값을 갖는 구조를 찾을 수 있었다.

• Korean Journal of Materials Research
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• v.8 no.9
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• pp.837-842
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• 1998

As the size of the integrated circuit is scaled down the importance of Si cleaning has been emphasized. One of the major concerns is abut the removal of metallic impurities such as Cu and Fe on Si surface. In this study, we intentionally contaminated Cu and Fe on the Si wafers and cleaned the wafer by cleaning splits of the chemical mixture of $\textrm{H}_2\textrm{O}_2$ and HF and the combination of HF treatment with UV/$\textrm{O}_3$ treatment. The contamination level was monitored by TXRF. Surface microroughness of the Si wafers was measured by AFM. The Si wafer surface was examined by SEM. AES analysis was carried out to analyze the chemical composition of Cu impurities. The amount of Cu impurities after intentional contamination was abut the level of $\textrm{10}^{14}$ atoms/$\textrm{cm}^2$. The amount of Cu was decreased down to the level of $\textrm{10}^{10}$ atoms/$\textrm{cm}^2$ by cleaning splits. The repeated treatment exhibited better Cu removal efficiency. The surface roughness caused by contamination and removal of Cu was improved by repeated treatment of the cleaning splits. Cu were adsorbed on Si surface not in a thin film type but in a particle type and its diameter was abut 100-400${\AA}$ and its height was 30-100${\AA}$. Cu was contaminated on Si surface by chemical adsorption. In the case of Fe the contamination level was $\textrm{10}^{13}$ atoms/$\textrm{cm}^2$ and showed similar results of above Cu cleaning. Fe was contaminated on Si surface by physical adsorption and as a particle type.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1879-1883
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• 2011

The electronic structure and bonding in $Ti_2Pd$ and $Pd_2Ti$ alloys with and without hydrogen as an interstitial atom were studied by performing extended Huckel tight-binding band calculations. The hydrogen absorption near an octahedral site is found to be a favorable process in $Ti_2Pd$ rather than in $Pd_2Ti$. In metal hydrides, the metal-hydrogen bonding contribution is crucial to the stability of the system. The stronger interaction of hydrogen with Ti atoms in $Ti_2PdH_2$ than with Pd atoms in $Pd_2TiH_2$ is analyzed by perturbation theory.