• 대한화학회지
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• 제27권6호
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• pp.399-404
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• 1983

아미드와 아미드-용매계의 C=O stretching band에 해당하는 Raman 스펙트럼으로 부터 카르보닐기와 질소에 치환된 알킬기가 수소결합에 미치는 영향을 조사하였다. Formamide 계에서는 상호작용의 세기가 아미드-아미드>아미드-물>아미드-알코올 순으로 감소했으며, acetamide와 propionamide 계에서는 아미드-물>아미드-아미드>아미드-알코올 순으로 감소하였다. 카르보닐기에 알킬기가 치환되면 카르보닐기의 proton acceptor의 세기가 증가되며, 질소에 알킬기가 치환되면 proton donorcity가 감소함을 보이는데 이는 이론적인 계산 결과와도 일치한다.

• ALGAE
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• 제35권2호
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• pp.133-144
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• 2020

Pythium porphyrae is responsible for devastating outbreaks in seaweed farms of Pyropia, the most valuable cultivated seaweed worldwide. While the genus Pythium contains many well studied pathogens, the genome of P. porphyrae has yet to be sequenced. Here we report the first available gene repertoire of P. porphyrae and a preliminary analysis of pathogenicity-related genes. Using ab initio detection strategies, similarity based and manual annotation, we found that the P. porphyrae gene repertoire is similar to classical phytopathogenic Pythium species. This includes the absence of expanded RxLR effector family and the detection of classical pathogenicity-related genes like crinklers, glycoside hydrolases, cellulose-binding elicitor lectin-like proteins and elicitins. We additionally compared this dataset to the proteomes of 8 selected Pythium species. While 34% of the predicted proteome appeared specific to P. porphyrae, we could not attribute specific enzymes to the degradation of red algal biomass. Conversely, we detected several cellulases and a cutinase conserved with plant-pathogenic Pythium species. Together with the recent report of P. porphyrae triggering disease symptoms on several plant species in lab-controlled conditions, our findings add weight to the hypothesis that P. porphyrae is a reformed plant pathogen.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.180.2-180.2
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• 2014

Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.210.1-210.1
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• 2014

The hexagonal boron nitride (h-BN) sheet, a 2D material like graphene sheet, is comprised of boron and nitrogen atoms. Similar to graphene, h-BN sheet has attractive mechanical properties while it has a wide band gap unlike graphene. Recently, many experimental groups studied the growth of single BN layer by chemical vapor deposition (CVD) method on the copper substrate. To study the initial stage of h-BN growth on the copper surface, we have performed density functional theory calculations. We investigate several adsorption sites of a boron or nitride atom on the Cu surfaces. Then, by increasing the number of adsorbed B and N atoms, we study formation behaviors of the BN flakes on the surface. Several types of BN flakes atoms such as triangular, linear, and hexagonal shapes are considered on the copper surface. We find that the formation of the BN flake in triangular shape is most favorable on the surface. On the basis of the theoretical results, we discuss the growth mechanism of h-BN layer on the copper surfaces in terms of its shapes in the initial stage of growth.

• Mass Spectrometry Letters
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• 제5권4호
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• pp.120-123
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• 2014

The interference of water vapor on the chemical ionization (CI) of hydroxyl radicals (OH) by sulfur hexafluoride ion ($SF_6{^-}$) was investigated using a flow tube system coupled to a high-pressure CI mass spectrometer. Water vapor, which is required to study heterogeneous reactions of OH under real tropospheric conditions, transforms the reagent ion $SF_6{^-}$ into $SF_4O^-$ and $F^-(HF)_n$, resulting in a substantial loss in CI sensitivity. Therefore, under humid conditions, peaks corresponding to OH are drastically diminished, while those corresponding to OH-water complex ions ($[OH(H_2O)_n]^-$) are enhanced. $[OH(H_2O)_3]^-$ was observed as the major OH species. The obsercation of $[OH(H_2O)_n]^-$ by isolating humid conditions to the CI region and preliminary ab initio calculations suggested that $[OH(H_2O)_n]^-$ ions were produced from reactions between OH ions ($OH^-$) and water molecules. An additional helium buffer flow introduced into the CI region reduced loss of the reagent ion and resulted in a partial recovery of OH peak intensities under humid conditions.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.316-316
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• 2011

제일원리 계산으로 Fe/Pt (001) 표면의 표면상태도를 계산하고 표면상태도로 부터 얻어진 평형 Fe/Pt (001) 표면구조의 자기이방성에너지를 계산하였음. 계산된 표면상태도로 부터 Fe-rich $L1_2$ 구조와 수직 $L1_0$ 구조가 가장 안정한 표면 Fe/Pt (001) 구조임이 밝혀졌음. 제일원리로 계산 된 두 구조의 자기이방성에너지를 관측하여 두 구조의 자기용이축이 모두 [001] 방향으로 정렬 됨을 확인하였다. 자기이방성에너지가 격자 변화와 표면 형성 중 어떤 원인에 의해 발생하는지 판단하기 위해서 표면구조, 벌크구조, 및 표면구조와 동일한 격자상수를 가진 벌크구조를 비교 하였다. 비교 결과에 의해 자기이방성에너지의 주 원인은 표면 형성임이 밝혀졌으며 이를 좀 더 명확히 하기위해 상태밀도함수를 계산하였다. 상태밀도함수 계산 결과 Fe 원자의 $3d_{z2}$ 오비탈의 페르미 준위 아래에서의 상태가 표면이 형성되면서 증가하는 것을 관측하였으며 이는 [001] 방향으로의 자기이방성을 증가시키는 오비탈이므로 표면 형성에 따른 자기이방성에너지 증가는 Fe 원자의 $3d_{z2}$ 오비탈에 의함이 판명되었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.452-452
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• 2011

Using ab initio calculations, we reveal the origins of the extraordinarily increased electric conductivity of the LaAlO3/SrTiO3 interface. In both of the two (LaAlO3)m/ SrTiO3 heterojunction models (m=3, 5), the oxygen atoms in the cells were displaced toward the n-type interface and the Ti-centered octahedron structure was compressed along the [001] direction by the atomic reconstructions at the (LaAlO3)m/(SrTiO3)4 interfaces. As a result, the 3dxy orbital of the Ti atom was preferentially occupied due to the lowered energy state of the 3dxy orbital, which arises from the crystal field asymmetry. We reason that the extra electrons occupy the 3dxy orbital are accumulated at the interface by the displacement of the oxygen atoms. This accumulation contributes to the conductivity of the n-type interface. In addition, through a comparison of the atomic displacements and charge accumulation amounts between the two thickness models (m=3, 5), the thickness-dependency of the conductivity can be explained.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2013년도 임시총회 및 하계학술연구발표회
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• pp.18-18
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• 2013

A FeRh alloy is a well-known efficient magnetocaloric material and some experimental and theoretical studies of bulk FeRh have been reported already by several groups. In this study we report first-principles calculations on magnetic properties of different thickness FeRh thin films in order to investigate the possibility to enhance further the magnetocaloric efficiency. We used Vienna Ab-initio Simulation Package (VASP) code. We found that the FeRh thin films have quite different magnetic properties from the bulk when the thickness is thinner than 6-atomic-layers. While bulk FeRh has a G-type antiferromagnetic (AFM) state, thin films which are thinner than 6-atomic-layers have an A-type AFM state or a ferromagnetic(FM) state. We will discuss possibility of magnetic phase transitions of the FeRh thin films in the view point of a magnetocaloric effect. And we found 4-, 5-, 6-layers films with Fe surface and 7-layers film with Rh surface are FM and they have dozens eV magnetocrystalline anisotropy (MCA) energy. MCA energy leads to determine energy barrier when magnetic states are changed by external magnetic field.

• Bulletin of the Korean Chemical Society
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• 제30권10호
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• pp.2233-2239
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• 2009

In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H, $CH_3$, Cl, F, $NO_2$ substituted boroxines) are investigated by using B3LYP/6-31G(d,p), RHF/6-31G(d,p), and MP2/6-31G(d,p) levels of the theory. The second objective is to estimate the substituent effect on the molecular aromaticity of boroxine derivatives using energetic and NICS criteria. Moreover, the effects of different theoretical levels on NICS values have been investigated in a systematic approach. Lastly, a rotational analysis has been performed to investigate the effect of rotation around the B-Me and B-$NO_2$ bonds on total energy of the system. It has been found that electron withdrawing substituents contribute the aromaticity of boroxine affirmatively. Conversely, electron donors make the system less aromatic. Also, the theoretical vibrational spectra for these boroxine derivatives are presented and compared with the experimental data from the literature.

• 한국표면공학회:학술대회논문집
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• 한국표면공학회 2016년도 추계학술대회 논문집
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• pp.97-97
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• 2016

Development of advanced Li-ion battery cells with high durability is critical for safe operation, especially in applications to electric vehicles and portable electronic devices. Understanding fundamental mechanism on the formation of a solid-electrolyte interphase (SEI) layer, which plays a substantial role in the electrochemical stability of the Li-ion battery, in a cathode was rarely reported unlike in an anode. Using first-principles density functional theory (DFT) calculations and ab-initio molecular dynamic (AIMD) simulations we demonstrate atomic-level process on the generation of the SEI layer at the interface of a carbonate-based electrolyte and a spinel $LiMn_2O_4$ cathode. To accomplish the object we calculate the energy band alignment between the work function of the cathode and frontier orbitals of the electrolyte. We figure out that a proton abstraction from the carbonate-based electrolyte is a critical step for the initiation of an SEI layer formation. Our results can provide a design concept for stable Li-ion batteries by optimizing electrolytes to form proper SEI layers.