• 한국자기학회지
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• 제16권4호
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• pp.193-196
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• 2006

제일원리적 국소 스핀밀도 근사에 의한 계산방법을 이용하여 Ni 나노와이어에 대한 전자구조와 자기적 성질을 연구하였다. 단위 세포당 Ni 원자의 개수(n = 1 − 4)에 따른 구조적 특성에 따라 각각의 나노와이어에 대한 결합에너지와 자기모멘트를 계산하였다. 계산결과 지그재그-사각형 $Ni_4$ 나노와이어가 에너지적으로 가장 안정하였다. 또한 Ni 나노와이어의 자기모멘트는 선형 나노와이어 Ni1가 $1.34 {\mu_B}/atom$ 로 가장 큰 값을 나타냈으며, 단위 세포당 원자 개수가 증가될수록 자기모멘트는 감소하여 사각형 나노와이어 $Ni_4$의 자기모멘트가 $0.91 {\mu_B}/atom$ 로 가장 작은 값을 나타냈다. $Ni_n$(n = 1 − 4)의 각각의 구조들에 대한 상태밀도, 에너지 띠 등의 전자구조 계산결과를 제시하고 논의 검토하였다.

• Journal of Electrochemical Science and Technology
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• 제2권3호
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• pp.146-151
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• 2011

The formation of Li-Si-O phases, $Li_4SiO_4$ and $Li_2SiO_3$ from the starting materials SiO and $Li_2O$ are analyzed using Vienna Ab-initio Simulation (VASP) package and the total energies of Li-Si-O compounds are evaluated using Projector Augmented Wave (PAW) method and correlated the structural characteristics of the binary system SiO-$Li_2O$ with experimental data from electrochemical method. Despite $Li_2SiO_3$ becomes stable phase by virtue of lowest formation energy calculated through VASP, the experimental method shows presence of $Li_4SiO_4$ as the only product formed when SiO and $Li_2O$ reacts during slow heating to reach $550^{\circ}C$ and found no evidence for the formation of $Li_2SiO_3$. Also, higher density of $Li_4SiO_4$(2.42 g $ml^{-1}$) compared to the compositional mixture $1SiO_2-2Li_2O$ (2.226 g $ml^{-1}$) and better cycle capacity observed through experiment proves that $Li_4SiO_4$ as the most stable anode supported by better cycleabilityfor lithium ion battery remains as paradox from the point of view of VASP calculations.

• Bulletin of the Korean Chemical Society
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• 제21권9호
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• pp.882-890
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• 2000

Ab initio calculations are carried out on protonation equilibria of 5-memberedheteroaromatic aldehydes (5MHAs;heteroatom Y = NH, O, PH,and S and substituentZ = NH2, OCH3, SCH3, CH3, H, Cl, CHO, CN,NO2) at the $MP2}6-31G*$ level. Naturalbond orbital (NBO) analyses show that the optimal localized natural Lewis structures of the protonated aldehydes,(P), are ortho (C3) protonated (for Y = O, PH and S) and N-pro-tonated (for Y = NH) forms in contrast to the standard structural Lewis formula for aldehydes, (R). The delo-calizability of ${\pilone}-pairon$ the heteroatom $(n{\pi}(Y))$ is in the order Y = NH > O > S > PH. The transmission efficiency of (Z) substituent effects to the carbonyl moiety run parallel to the delocalizability of $n{\pi}(Y)$ for R,but is dominantly influenced by the cationic charge on $C{\alpha}(C{\alpha}+)$ for P, which is in the reverse order of thede-localizability of $n{\pi}(Y).$ The Hammett ${\rho}values$ for variation of Z in the protonation are determined by the dif-ference in the transmission efficiencies between Pand R stateat simple interpretation of their magnitude is not warranted. However,the magnitude of the gas-phase ${\rho}z+$ values decreases as the level ofcomputation is raised from RHF/3-21G* to RHF/6-31G* and to $MP2}6-31G*$ but increases again at the MP4SDQ/6-31G* level. Further decrease occurs when solvent effect (water) is accounted for by the SCRF method. Comparison of the SCRF ${\rho}z+values$ with those determined in the aqueous acid solution for Y = S and CHCH shows inadequacy of accounting for the solvent effects on the ${\rho}values$ by a continuum model. It is noteworthy that semiempirical calculations, especially theAM1 method, give even lower magnitude of the gas-phase ${\rho}values.

• Current Applied Physics
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• 제18권11호
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• pp.1338-1344
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• 2018

Band parameters and superconductivity of yttrium hypocarbide ($Y_2C$) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of $Y_2C$ implied that the latter has a metallic character. The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (${\lambda}$) is found to be 0.362 suggesting thus that $Y_2C$ is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (${\mu}^*=0.10$) yielded a superconducting critical temperature $T_c$ of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) ${\lambda}$ and $T_c$ are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in $Y_2C$. The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic $Y_2C$ is weak.

• 대한화학회지
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• 제59권5호
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• pp.387-396
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• 2015

HOOO-(H₂O)_n (n=1~5) 클러스터에 대해서 다양한 기저집합과 밀도 범함수 이론(DFT) 및 순 이론(ab initio) 방법을 사용하여 가능한 여러 구조를 최적화하고 결합에너지와 조화진동수를 계산하였다. HOOO 단량체의 경우에는 CCSD(T) 이론 수준에서 trans 구조가 cis 구조보다 열역학적으로 더 안정한 것으로 계산되었다. HOOO-(H₂O)_n 클러스터에 대해서는 B3LYP/aug-cc-pVTZ와 CAM-B3LYP/aug-cc-pVTZ 이론 수준에서 분자 구조를 최적화하고 열역학적으로 가장 안정한 분자구조를 예측하였다. HOOO-H₂O 클러스터의 결합에너지는 MP2//CAM-B3LYP 한 점 에너지 계산에서 영점 진동에너지(ZPVE)와 바탕 집합 중첩에러(BSSE)까지 모두 보정한 후 6.05 kcal/mol로 계산되었으며, n=2-5의 경우에는 물 분자의 수가 증가 할수록 물분자 1개 당 평균 결합에너지는 증가하여 약 7.2 kcal/mol의 값으로 수렴하였다.

• 대한화학회지
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• 제59권2호
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• pp.117-124
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• 2015

Hydrogen polyoxide, $H_2O_n-H_2O_m$(n=1-4, m=1-4) 이중합체(dimer)의 분자 구조 변화에 따른 수소결합(H-bonding) 효과를 순 이론적(ab initio) 방법과 밀도 범함수 이론(DFT)으로 계산하였다. 분자 구조는 B3LYP, CAM-B3LYP, MP2의 양자역학적 방법들을 사용하여 최적화하였으며, 진동주파수를 계산하여 최저에너지(true local minimum) 구조인 것을 확인하였다. 보다 정확한 수소결합 에너지(${\Delta}E$) 계산을 위하여 CCSD(T) 이론수준에서 한 점(single-point) 에너지 계산을 하였으며, 영점 진동에너지(ZPVE) 보정과 바탕집합 중첩에러(BSSE) 보정을 하였다. CCSD(T)/cc-pVTZ 이론 수준에서 $H_2O_4-H_2O_3$이 8.18 kcal/mol로 가장 강한 결합을 나타내었으며, 물 이중합체($H_2O-H_2O$)는 3.00 kcal/mol로 가장 약한 결합에너지를 나타내었다.

• 대한화학회지
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• 제61권6호
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• pp.328-338
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• 2017

$H_2O_3(H_2O)_n$ (n=1-5) 클러스터들에 대해서 밀도 범함수 이론(DFT)과 순 이론(ab initio) 방법을 cc-pVD(T)Z 바탕집합(basis set)과 함께 사용하여 가능한 여러 구조를 최적화하고 결합에너지와 조화진동수를 계산하였다. $H_2O_3$ 단량체의 경우 CCSD(T)/ccp-VTZ 이론 수준에서 트랜스(trans) 구조가 시스(cis) 구조보다 더 안정한 것으로 계산되었다. 클러스터에 대해서는 MP2/cc-pVTZ 수준까지 분자 구조를 최적화하고 열역학적으로 가장 안정한 분자구조를 예측하였다. 클러스터의 결합에너지는 CCSD(T)//MP2 수준에서 영점 진동에너지(ZPVE)와 바탕집합 중첩에러(BSSE)를 모두 보정한 후 n=1일 때 -6.39 kcal/mol 계산 되었으며 이 같은 결과는 $H_2O$와 $H_2O_2$의 물 클러스터 보다 더 좋은 수소 주게 즉 산(acid)으로서 작용할 것으로 기대된다. 물 분자 1개 당 평균 결합에너지는 n=2의 경우 8.25 kcal/mol, n=3일 때 7.22 kcal/mol, n=4의 경우 8.50 kcal/mol 그리고 n=5의 경우 8.16 kcal/mol로 계산되었다.

• 한국재료학회지
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• 제31권12호
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• pp.682-689
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• 2021

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C increases with the increase of Hf and Ta content, and (Nb_1-xHf_x)C is more stable than (Nb_1-xTa_x)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb_1-xTa_x)C and (Nb_1-xHf_x)C carbides are mechanically stable and brittle. Bulk modulus of (Nb_1-xTa_x)C increases with increasing Ta content. In contrast, bulk modulus of (Nb_1-xHf_x)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb_0.25Ta_0.75)C and (Nb_0.75Hf_0.25)C. In particular, (Nb_0.75Hf_0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb_1-xHf_x)C solid solutions are superior to those of (Nb_1-xTa_x)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb_1-xTa_x)C and (Nb_1-xHf_x)C Solid solution is crucial for optimizing the material properties.

• Journal of Photoscience
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• 제9권2호
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• pp.51-54
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• 2002

We propose a novel mechanism (Twist Sharing Mechanism) for the cis-trans photoisomerization of rhodopsin, based on the molecular dynamics (MD) simulation study. New things devised in our simulations are (1) the adoption of Mt. Fuji potentials in the excited state for twisting of the three bonds C9=C10, C11=C12 and C13=14 which are modeled using the detailed ab initio quantum chemical calculations and (2) to use the rhodopsin structure which was resolved recently by the X-ray crystallographic study. As a result, we found the followings: Due to the intramolecular steric hindrance between 20-methyl and 10-H in the retinal chromophore, the C12-C13 and C10-C11 bonds are considerably twisted counterclockwise in rhodopsin, allowing only counterclockwise rotation of the C11 =C12 in the excited state. The movement of 19-methyl in rhodopsin is blocked by the surrounding three amino acids, Thr 118, Met 207 and Tyr 268, prohibiting the rotation of C9=C10. As a result only all-trans form of the chromophore is obtainable as a photoproduct. At the 90$^{\circ}$ twisting of C11=C12 in the course of photoisomerization, twisting energies of the other bonds amount to about 20 kcal/mol. If the transition state for the thermal isomerization is assumed to be similar to this structure, the activation energy for the thermal isomerization around C11=C12'in rhodopsin is elevated by about 20 kcal/mol and the thermal isomerization rate is decelerated by 10$\^$-14/ times than that of the retinal chromophore in solution, protecting photosignal from the thermal noise.

• Progress in Superconductivity
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• 제14권2호
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• pp.99-101
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• 2012

Fluorescent yield X-ray absorption fine structure (XAFS) spectroscopy is useful for analyzing local structure of specific elements in matrices. We developed an XAFS apparatus with a 100-pixel superconducting tunnel junction (STJ) detector array with a high sensitivity and a high resolution for light-element dopants in wide-gap semiconductors. An STJ detector has a pixel size of $100{\mu}m$ square, and an asymmetric layer structure of Nb(300 nm)-Al(70 nm)/AlOx/Al(70 nm)-Nb(50 nm). The 100-pixel STJ array has an effective area of $1mm^2$. The XAFS apparatus with the STJ array detector was installed in BL-11A of High Energy Accelerator Research Organization, Photon Factory (KEK PF). Fluorescent X-ray spectrum for boron nitride showed that the average energy resolution of the 100-pixels is 12 eV in full width half maximum for the N-K line, and The C-K and N-K lines are separated without peak tail overlap. We analyzed the N dopant atoms implanted into 4H-SiC substrates at a dose of 300 ppm in a 200 nm-thick surface layer. From a comparison between measured X-ray Absorption Near Edge Structure (XANES) spectra and ab initio FEFF calculations, it has been revealed that the N atoms substitute for the C site of the SiC lattice.