• 한국정밀공학회:학술대회논문집
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• 한국정밀공학회 1997년도 추계학술대회 논문집
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• pp.572-575
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• 1997

The embedded atom method based on density functional theory was developed as a new means for calculating ground state properties of realistic metal system by Murray S. Daw, Stephen M. Foiles and Michael I. Baskes. In the paper, we had corrected constitutive formulae and parameters on the nickel for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the nickel on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• 한국재료학회지
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• 제30권5호
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• pp.267-271
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• 2020

Cerium oxide (ceria, CeO₂) is one of the most wide-spread oxide supporting materials for the precious metal nanoparticle class of heterogeneous catalysts. Because ceria can store and release oxygen ions, it is an essential catalytic component for various oxidation reactions such as CO oxidation (2CO + O₂ 2CO₂). Moreover, reduced ceria is known to be reactive for water activation, which is a critical step for activation of water-gas shift reaction (CO + H₂O → H₂ + CO₂). Here, we apply van der Waals-corrected density functional theory (DFT) calculations combined with U correction to study the mechanism of water chemisorption on CeO₂(111) surfaces. A stoichiometric CeO₂(111) and a defected CeO₂(111) surface showed different water adsorption chemistry, suggesting that defected CeO₂ surfaces with oxygen vacancies are responsible for water binding and activation. An appropriate level of water-ceria chemisorption energy is deduced by vdW-corrected non-local correlation coupled with the optB86b exchange functional, whereas the conventional PBE functional describes weaker water-ceria interactions, which are insufficient to stabilize (chemisorb) water on the ceria surfaces.

• 전기화학회지
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• 제14권3호
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• pp.145-151
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• 2011

ZnSe는 가시광선 영역에서 넓은 밴드갭을 가지고 있는 II-VI족 화합물 반도체 소자로서 레이저 다이오드, 디스플레이 그리고 태양전지와 같은 다양한 응용분야에 적용되고 있다. 본 연구에서는 전기화학적 전착방법을 이용하여 ITO 전극상에 ZnSe 박막을 합성하여, XRD와 SEM으로 ZnSe 결정의 합성과 zinc blende 구조의 형태를 관측하였고, UV 분광기를 활용하여 밴드갭을 측정한 결과 2.76 eV이었다. 또한, 분자동역학에서 활용되는 밀도범함수 이론 (DFT, Density Functional Theory)을 도입하여 ZnSe 결정에 대한 밴드 구조의 해석을 수행하였다. Zinc blende구조를 갖는 ZnSe 결정에 대하여 LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), 그리고 B3LYP (Becke, 3-parameter, Lee-Yang-Parr) 범함수를 이용하여 밴드구조와 상태밀도 (Density of State)를 모사하였다. 각각의 경우에 대해 에너지 밴드갭을 구한 결과, B3LYP 범함수로 해석한 경우에 실험치와 근사치인 2.65 eV의 밴드갭을 보여주었다.

• 한국결정학회:학술대회논문집
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• 한국결정학회 2005년도 추계학술연구발표회 및 정기총회
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• pp.14-14
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• 2005

• 한국진공학회:학술대회논문집
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• 한국진공학회 2006년도 제31회 학술논문발표회 초록집
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• pp.86-86
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• 2006

• Bulletin of the Korean Chemical Society
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• 제21권1호
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• pp.148-150
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• 2000

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• Carbon letters
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• 제28권
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• pp.55-59
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• 2018

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of $O_2$ and $O_3$ onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially $O_3$ molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.

• 한국세라믹학회지
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• 제54권5호
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• pp.443-447
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• 2017

The initial reaction of hexachlorodisilane ($Si_2Cl_6$, HCDS) on amorphous silica ($SiO_2$) surface for atomic layer deposition was investigated using density functional theory. Two representative reaction sites on the amorphous $SiO_2$ surface for HCDS reaction, a surface hydroxyl and a two-membered ring, were considered. The reaction energy barrier for HCDS on both sites was higher than its adsorption energy, indicating that it would desorb from the surface rather than react with the surface. At high temperature range, some HCDSs can have kinetic energy high enough to overcome the reaction energy barrier. The HCDS reaction on top of the reacted HCDS was investigated to confirm its self-limiting characteristics.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.400-404
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• 2015

2차원 물질인 metal mono chalcogenides(MMC) 중 GaS와 GaSe를 대상으로 하여 층과 층 사이의 van der Waals(vdW) 상호작용을 density functional theory(DFT) 계산을 이용해 연구하였다. Local density approximation(LDA)와 generalized gradient approximation (GGA)의 두 가지 다른 exchange correlation functional을 이용하고, 또한 두 개의 층 사이에 작용하는 van der Waals 상호작용을 고려한 LDA-D2, GGA-D2 계산을 수행하였다. 이와 같은 네 가지 방법으로 층간거리를 바꾸어 binding energy curve를 계산하였다. 그 결과 GGA-D2계산이 MMC의 층간 상호 작용을 가장 잘 기술하였다.