• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3690-3694
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• 2013

The $H_2Ge=Ge:$ and its derivatives ($X_2Ge=Ge:$, X = H, Me, F, Cl, Br, Ph, Ar${\ldots}{\ldots}$) is a new species. Its cycloaddition reactions is a new area for the study of germylene chemistry. The mechanism of the cycloaddition reaction between singlet state Cl2Ge=Ge: and formaldehyde has been investigated with CCSD(T)//MP2/$6-31G^*$ method. From the potential energy profile, it could be predicted that the reaction has only one dominant reaction pathway. The reaction rule presented is that the two reactants first form a fourmembered Ge-heterocyclic ring germylene through the [2+2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge: atom in the four-membered Ge-heterocyclic ring germylene and the ${\pi}$ orbital of formaldehyde forming a ${\pi}{\rightarrow}p$ donor-acceptor bond, the four-membered Ge-heterocyclic ring germylene further combines with formaldehyde to form an intermediate. Because the Ge: atom in intermediate hybridizes to an $sp^3$ hybrid orbital after transition state, then, intermediate isomerizes to a spiro-Ge-heterocyclic ring compound via a transition state. The research result indicates the laws of cycloaddition reaction between $H_2Ge=Ge:$ and formaldehyde, and laid the theory foundation of the cycloaddition reaction between $H_2Ge=Ge:$ and its derivatives ($X_2Ge=Ge:$, X = H, Me, F, Cl, Br, Ph, Ar${\ldots}{\ldots}$) and asymmetric ${\pi}$-bonded compounds, which is significant for the synthesis of small-ring and spiro-Ge-heterocyclic compounds. The study extends research area and enriches the research content of germylene chemistry.

• 자원리싸이클링
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• 제31권1호
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• pp.46-55
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• 2022

최근 희유금속 자원 회수에서 초경합금 스크랩 재활용의 중요성이 증가하고 있다. 그러나 IV, V족 전이금속 질화물로 코팅된 초경합금 스크랩에서 고순도 분말 회수에서 어려움을 겪고 있다. 제1원리 계산을 사용하여 IV 및 V족 전이금속 질화물(TiN, VN, ZrN, NbN, HfN 및 TaN)의 구조, 탄성 및 기계적 특성을 조사하였다. IV족 전이금속 질화물은 V족 전이금속 질화물보다 높은 공유결합 특성을 보였다. 따라서 IV족 전이금속 질화물은 V족 전이금속 질화물보다 취성 거동을 보였다. 대조적으로 V족 전이금속 질화물은 최외각전자 농도에 영향받는 금속결합의 특성 때문에 IV족 전이금속 질화물보다 전단응력에 대한 약한 저항성과 연성 거동을 보였다. Crystal orbital Hamilton population 분석 결과는 모든 전이금속 질화물의 전단 저항 경향성이 일치함을 보여주었다.

• Bulletin of the Korean Chemical Society
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• 제33권1호
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• pp.153-158
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• 2012

The hydrogenation of $AlB_2$-type BaGaGe exhibits a metal to insulator (MI) transition, inducing a puckering distortion of the original hexagonal [GaGe] layers. We investigate the electronic structure changes associated with the hydrogen-induced MI transition, using extended H$\ddot{u}$ckel tight-binding band calculations. The results indicate that hydrogen incorporation in the precursor BaGaGe is characterized by an antibonding interaction of $\pi$ on GaGe with hydrogen 1s and the second-order mixing of the singly occupied antibonding $\pi^*$ orbital into it, through Ga-H bond formation. As a result, the fully occupied bonding $\pi$ band in BaGaGe changes to a weakly dispersive band with Ge pz (lone pair) character in the hydride, which becomes located just below the Fermi level. The Ga-Ge bonds within a layered polyanion are slightly weakened by hydrogen incorporation. A rationale for this is given.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2000년도 International Symposium on Magnetics The 2000 Fall Conference
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• pp.584-584
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• 2000

Electronic structures of ordered Fe$_3X (X = Al, Si), and their derivative ternary alloys of Fe_2TX (T = 3d transition metal) have been investigated by using the linearized muffin-tin orbital (LMTO) band method. The role of the coupling between substituted transition metal and its neighbors is investigated by calculating the magnetic moments and local density of states (LDOS). It is shown that it is essential to include the coupling beyond nearest neighbors in obtaining the magnetic moment of Fe alloy. The preferential sites of T impurities in Fe_3X are determined from the total energy calculations. The derivative ternary alloys of Fe_2TX have characteristic electronic structures of semi-metal for Fe_2VAI and (nearly) half-metal for Fe_2TAI (T = Cr, Mn) and Fe_2TSi (T = V, Cr, Mn)

• 한국전기전자재료학회논문지
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• 제11권9호
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• pp.687-692
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• 1998

Silicon doped $Al_{0.32}Ga_{0.68}As$ were growth by molecular beam epitaxy. Electroreflectance(ER) spectra of the $E_1$ transition of Schottky barrier Au/n-$Al_{0.32}Ga_{0.68}As$ have been measured at various modulation voltage($V_{ac}$) and dc bias voltage($V_{bias}$). from the $E_1$peak, band gap energy of the $Al_{0.32}Ga_{0.68}As$ is 1.883 eV which corresponds to an Al composition of 32%. As modulation voltage($V_{bias}$) is changed, a line shape at the $E_1$transition does not change, but its amplitude varies linearly. The amplitude of $E_1$signal decrease with increasing the forward dc bias voltage($V_{bias}$), but the line shape does not change. It suggests that the low field theory rather than Franz-Keldysh oscillation is Required to interpret spectra. Also, spectra at the $E_1$transition were broadened with increasing the reverse dc bias voltage($V_{bias}$) which suggests the presence of Field-induced broadening.

• Bulletin of the Korean Chemical Society
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• 제26권11호
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• pp.1706-1710
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• 2005

The excited-state intramolecular proton transfer (ESIPT) fluorescence in the 2-(2'-hydroxyphenyl)benzoxazole (HBO) derivatives with different electron donor and acceptor substituents was studied by spectroscopic and theoretical methods. Changes in the electronic transition, energy levels, and orbital diagrams of HBO analogues were investigated by the semi-empirical molecular orbital calculation and were correlated with the experimental spectral position of ESIPT keto emission. It was found that the presence of substituents, regardless of their nature, resulted in the red-shifted absorption relative to HBO. However, the spectral change of the ESIPT fluorescence was differently affected by the nature of substituent: hypsochromic shift with electron donor and bathochromic shift with electron acceptor.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.142.2-142.2
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• 2016

The metal intercalation to an organic semiconductor is of importance since the charge transfer between a metal and an organic semiconductor can induce the highly enhanced conductivity for achieving efficient organic electronic devices. In this regard, the changes of the electronic structure of copper phthalocyanine (CuPc) caused by the intercalation of potassium are studied by ultraviolet photoemission spectroscopy (UPS) and density functional theory (DFT) calculations. Potassium intercalation leads to the appearance of an intercalation-induced peak between the highest molecular occupied orbital (HOMO) and the lowest molecular unoccupied orbital (LUMO) in the valence-band spectra obtained using UPS. The DFT calculations show that the new gap state is attributed to filling the LUMO+1, unlike a common belief of filling the LUMO. However, the LUMO+1 is not conductive because the ${\pi}$-conjugated macrocyclic isoindole rings on the molecule do not make a contribution to the LUMO+1. This is the origin of a metal-insulator transition through heavily potassium doped CuPc.

• 한국자기학회지
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• 제20권5호
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• pp.201-205
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• 2010

X-선 자기 원형 이색성 측정은 자성물질을 구성하는 원소별 자기적 성질의 측정 및 궤도 자기 모멘트와 스핀 자기 모멘트를 구별하여 측정할 수 있다는 장점으로 인해 여러 가지 자성 신물질 및 다양한 기능성 자성 다층 박막의 연구에 많이 이용되어 왔다. 이 글에서는 이러한 X-선 자기 원형 이색성 현상의 원리 및 실험 방법 등을 설명하겠다. 또한 몇 가지 X-선 자기 원형 이색성을 이용한 최근 몇 가지 연구도 소개하려 한다.

• Bulletin of the Korean Chemical Society
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• 제6권5호
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• pp.277-279
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• 1985

Orbital interactions of the types, ${\sigma}-{\pi},\;{\sigma}^*-{\pi},\;{\sigma}-{\pi}^*\;and\;{\sigma}^*-{\pi}^*$ are investigated for the rotamers of ${\alpha}$-X-acetones (X = F and Cl) using STO-3G method of calculation. It was found that the interactions are possible only in gauche forms, and the ${\sigma}^*-{\pi}^*$ interactions are in general greater than the $\sigma-\pi$ interactions due to the greater overlap, in spite of the greater energy gap involved; the greater ${\sigma}^*-{\pi}^*$ interaction causes greater lowering of ${\pi}^*$ level relative to the lowering of ${\sigma}$ in the ${\sigma}-{\pi}$ interaction so that both ${\sigma}-{\pi}^*$ and $n-{\pi}^*$ interactions are enhanced in the gauche forms. The extra stability of the gauche form and the red shift in the $n-{\pi}^*$ transition are thus found to be natural corollaries of the greater ${\sigma}^*-{\pi}^*$ interaction in the gauche forms.

• 대한화학회지
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• 제24권2호
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• pp.91-100
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• 1980

축방향대칭을 갖는 팔면체 $[Ti(III)A_3B_3]$형태 착물의 자기모멘트를 계산하는 식을 유도하여 distortion parameter$({\delta})$, 스핀-궤도 상호작용상수$({\zeta}')$ 및 orbital reduction factor의 실험치를 사용하여 이들 착물의 자기모멘트를 계산하였다. 축방향으로 일그러진 팔면체 $[Ti(III)A_3B_3]$형태 착물의 계산한 자기모멘트가 실험치와 비교적 일치하였다. 팔면체로부터 축방향 일그러짐이 커짐에 따라 그리고 orbital reduction factor가 감소함에 따라 계산한 자기모멘트의 값이 크게 감소하였다. 축방향대칭보다 낮은 리간드장으로 일그러진 팔면체착물의 자기모멘트를 계산하는 방법을 발전시켰으며 계산한 자기모멘트를 기초로 하여 일그러진 팔면체 $[Ti(III)A_3B_3]$형태 착물의 구조를 논의하였다.