• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.158-158
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• 2000

CsCl 구조의 합금의 상전이 현상 및 표면 특성을 Ising 모형 해밀토니안을 이용한 Monte Carlo 모의 실험 방법을 통하여 연구하였다. FeCo 합금 표면에 형성된 장이 없을 때는 합금이 상전이 온도에 접근함에 따라 표면의 원자 배열을 bulk에서 보다 더 빨리 무질서하게 하는 결과를 주었고 상전이 온도를 지나서는 표면과 bulk에서 모두 완전히 물질서 해지는 Surface-Induced Disorder 현상이 관측되었다. 표면에 장이 형성되고 그 세기가 점점 더 커짐에 따라 Surface-Induced Disorder와 surface-Induced Ofer가 서로 뒤섞여 있는 양상을 보였으며 장이 h=-0.0414eV/Atom 보다 더 강한 경우에는 상전이 온도 이후에도 표면의 질서가 잘 유지되는 Surface-Inducced Order 현상이 관측되었다. 이 결과를 최근에 발표된 FeCo 합금 표면에서의 Surface-Induced Order 현상과 비교하였다.

• 천문학회지
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• 제23권1호
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• pp.71-82
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• 1990

Theoretical calculations of the combined radiative transfer and statistical equilibrium equation including the charge-particle conservations have been earned out for a multilevel hydrogen atom in quiescent prominences. Cool and dense models show the steep changes of population and radiation field in the vicinity of the surface, while these physical quantities remain unchanged for models with temperature of 7,300K, regardless of total densities. Ionization rate of hydrogen atom related with metallic line formation varies in considerable amounts from the surface to the center of model prominences cooler than 6,300K. However, such cool models cannot release enough hydrogen line emissions to explain observed intensities. Prominence models with a temperature higher than 8,000K can yield the centrally reversed Lyman line profiles confirmed by satellite EUV observations. We find that queiscent prominence with a density between $2{\times}10^{11}$ and $10^{12}cm^{-3}$ should be in temperature range between 6,300K and 8,300K, in order to explain consistently observed H alpha, beta line emissions and $n_p/n_l$ ratio.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1925-1928
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• 2012

Adsorption of alkali metals (Li, Na, and K) on the surface of magnesium oxide nanotubes (MgONTs) with different diameters was investigated using density functional theory. According to the obtained results, the most stable adsorption site was found to be atop the oxygen atom of the tube surface with adsorption energies in the range of -0.25 to -0.74 eV. HOMO-LUMO gap ($E_g$) of the tubes dramatically decreases upon the adsorption of the alkali metals, resulting in enhancement of their electrical conductivity enhancement. The order of $E_g$ decrement caused by the metal adsorption is as follows: K > Na > Li. The results suggest that the MgONTs were transformed from semi-insulator to semiconductor upon the alkali metal adsorption. Increasing the tube diameter, the HOMO/LUMO gap of the pristine tube is enhanced and adsorption energies of the alkali metals are decreased.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.142-142
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• 2000

We performed a total energy calculation of clean alumunum surfaces of three low indices based on a density functional theory with a local density approximation, using the Ceperly-Alder exhange correlation parametrized by Perdew and Zunger. Pseudopotentials were generated for Al of which the plane wave cut-off was 15Ry. We used Gaussian broadening of a Fermi level to accelerate the convergence of our calculation with the Gaussian energy smearing parameter of 0.005Ry. First, we determine the lattice constant of the aluminum of an face-centered-cubic structure to be 3.96 which is comparable to the experimental data of 4.05 . The cohesive energy of 4.20eV/atom and the bulk modulus of 0.775$\times$1012dyne/cm2 are also comparable to the experimental values of 3.39eV/atom and 0.772$\times$1012dyne/cm2, respectively. Then we investigated the surface relaxation of (100), (110) and (111) surfaces using a 9-layer slab separated by 6-layer thick vacuum. The results are consistent with the existing experimental results.

• 한국세라믹학회지
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• 제46권4호
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• pp.425-428
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• 2009

We performed a density functional theory study to investigate the interaction of DEMS (diethoxymethylsilane) with the H-terminated Si (001) surface. The optimum structure of DEMS was first calculated by a first principles study. The dissociation probability of the O-C bond of DEMS was higher than the other seven bonds based on the bond energy calculation. When the fragmented DEMS groups reacted with the H-terminated Si (001) surface, it was the most favorable among the eight reactions to form a bond between the Si atom on the surface and the O atom of a fragmented DEMS group (($C_2H_5O$)Si($CH_3$)(H)-O-) by forming a $C_2H_6$ as by-product.

• Transactions on Electrical and Electronic Materials
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• 제11권1호
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• pp.11-14
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• 2010

The interaction of -$Al(CH_3)_2$ with -OH on a fully OH-terminated Si (001) surface was studied using density functional theory. Two sites for $Al(CH_3)_3$ to react with the -OH on the surface were identified. The $-Al(CH_3)_2$ product energetically favored the dimer-row site rather than the inter-row site because the Al atom of $-Al(CH_3)_2$ at the dimer-row site was attracted by the lone pair electrons of the O atom in the neighboring -OH. The energy barrier for the transfer of the $-Al(CH_3)_2$ between the two sites was 0.11 eV, and therefore, the $-Al(CH_3)_2$ at the inter-row site can easily transfer to the dimer-row site at room temperature.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.147-147
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• 2000

Chemisorption of oxygen molecules on the Si(111)-(7x7) surface has been studied extensively as a model for the initial-stage oxidation of the surface. The basic step to the surface oxidation is the dissociation of the adsorbed O2 molecules, but the dissociation procedure and the atomic structure of the reaction products still remains as a subject of debates. We present here density-functional theory calculations on the initial-stage oxidation states of the Si adatom site for all possible dissociation configurations that can be generated by multiple O2 reactions. We determine the equilibrium structures and analyze their electronic and vibrational properties in comparison with measured UPS, XPS, and EELS spectra. The O(ad) atom bonded on top of the Si adatom is always less stable than the O(ins) atom inserted into one of the adatom backbonds. Our electronic and vibrational analysis demonstrates further that the O(ad) and O(ins) atoms account well for the metastable and stable features in previous experiments, respectively. Moreover, the calculated decay pathways of the metastable structures and the comparison of the calculated O ls core-level shifts with XPS data provides a convincing argument in unambiguously identifying the experimental metastable and stable structures, thereby making it possible to build a correct atomic-scale picture of the initial-stage oxidation process on this surface.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1999년도 제16회 학술발표회 논문개요집
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• pp.135-135
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• 1999

• 한국진공학회:학술대회논문집
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• 한국진공학회 2003년도 제25회 학술발표회 초록집
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• pp.77-78
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• 2003

• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.243-245
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• 2013

Topological insulator (TI) has non-trivial metallic surface states and has provoked many studies of property of this metarial. One of TI, $Bi_2Se_3$ is the promising metarial due to application of quantum devices. We investigate the effect of Ag adatom in the $Bi_2Se_3$ (111) surface. The silver atom prefers to locate within the vdW gap between the QLs rather than on the top surface. The effect of Ag adsorption is the rise of the Fermi level implying that the adsorbed Ag atoms behave like electron donors.