• 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.

• Bulletin of the Korean Chemical Society
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• 제31권7호
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• pp.2107-2109
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• 2010

• Bulletin of the Korean Chemical Society
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• 제34권3호
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• pp.943-945
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• 2013

• Bulletin of the Korean Chemical Society
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• 제31권1호
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• pp.168-170
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• 2010

• Bulletin of the Korean Chemical Society
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• 제35권1호
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• pp.253-256
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• 2014

Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecular fashion, thereby can be a potential candidate for hydrogen storage. The stability of Sc functionalization is dictated by a strong binding energy, suggesting a reduction of clustering of metal atoms over the metal-decorated ZGNR.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.3013-3016
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• 2010

• Bulletin of the Korean Chemical Society
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• 제19권1호
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• pp.93-98
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• 1998

The molecular geometries and harmonic vibrational frequencies of biphenyl in the ground and the first excited triplet states have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G* basis set. Structural change occurs from a twisted benzene-like to a planar quinone-like form upon the excitation to the first excited state. Scaled harmonic vibrational frequencies for the ground state obtained from the B3LYP calculation show good agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

• Bulletin of the Korean Chemical Society
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• 제7권2호
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• pp.97-99
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• 1986

Calculated ionization potential, electron affinity, electron density and bond order of some thiophene derivatives have been obtained and correlated with the inhibition of corrosion produced by these substances as evaluated by polarization curves. It is apparent that such quantities as the electron density or ionization potential play an important role. The calculation was carried out by the Extended Huckel method for the series of substituted thiophene derivatives.

• Bulletin of the Korean Chemical Society
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• 제17권8호
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• pp.754-759
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• 1996

Ab initio Hartree-Fock and Becke 3-Lee-Yang-Parr (B3LYP) density functional theory calculations using 6-31G* basis set were carried out to study the vibrational spectra of anthracene neutral (h10 and d10) and radical cation (h10). We report results of the fundamental vibrational frequencies obtained on the basis of the calculations. The assignments of fundamentals show a one-to-one correspondence between the observed and calculated fundamentals.

• Bulletin of the Korean Chemical Society
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• 제17권8호
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• pp.760-764
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• 1996

The molecular geometry and vibrational frequencies of 9-fluorenone have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP) density functional methods with 6-31G* basis set. Harmonic vibrational frequencies obtained from the B3LYP calculation show good agreement with the available experimental data. A few vibrational fundamentals are newly assigned based on the B3LYP results. The B3LYP calculation is reconfirmed to be useful in the assignment of the fundamental vibrational frequencies.