• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.119-126
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• 2005

The geometrical parameters, vibrational frequencies, and relative energies of H$_2$(A$_{n+1}$X$_{2n}$)H$_2$ (A=C or Si, X=O or S, n = 1-2) oligomers have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest level of theory employed in this study is cc-pVTZ CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization and the relative energies.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.803-808
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• 2012

We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the $I_2$ molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.

• 한국표면공학회지
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• 제23권4호
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• pp.197-207
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• 1990

Atomic layer epitaxy is a relatively new epitaxial pprocess chracterized by the alternate and separate exposure of a susbstrate surface to the reactants contaning the constituent element of a compound semicoductror. The ideal ALE is expected to provide sevral advantageous as petcts for growing complicated heterostrutures such as relativly easy controls of the layer thinkness down to a monolayer and in forming abrupt heterointerfaces though monolayer self-saturatio of the growth. In addition, since ALE is stongly dependent on the surface reaction, the growth can also be controlled by photo-excitation which provides activation can be energies for each step of the reaction paths. The local growth acceleration by photo-excitation can be exploited for growing several device strures on the same wafer, which provides another important practical advantage. The ALE growth of GaAs has advanced to the point the laser opertion has been achieved from AlGs/GaAs quantun well structures where thee active layers were grown by thermal and Ar-laser assisted ALE. The status of the ALE growth of GaAs and other III-V compounds will be reviewed with respect to the growth saturation behavior and the electrical properties of the grown crystals.

• Bulletin of the Korean Chemical Society
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• 제19권9호
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• pp.923-926
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• 1998

Spectral diffusion following direct triplet excitation from the ground state in glassy Methylbenzophenone as a function of transition energy has been studied. The concentrations of donor and acceptor have been determined for different transition energies. The geometrical distribution was determined by a computer simulation. The cluster size increases gradually with concentration and cluster percolation is observed at 0.31 mole fraction for a three dimensional system. The average distance between a donor and an acceptor also has been determined for different concentrations. The energy transfer efficiency changes abruptly at a critical concentration of 0.054, corresponding to a critical distance of 9.8 Å. The γvalue was evaluated to be 1.17.

• Bulletin of the Korean Chemical Society
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• 제24권7호
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• pp.986-992
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• 2003

We have calculated the probability of the OH formation and energy deposit of the reaction exothermicity in the newly formed OH, particularly in its vibrational motion, in the gas-surface reaction O(g) + H(ad)/Si → OH(g) + Si on the basis of the collision-induced Eley-Rideal mechanism. The reaction probability of the OH formation increases linearly with initial excitation of the HSi vibration. The translational and vibrational motions share most of the energy when the H-Si vibration is initially in the ground state. But, when the initial excitation increases, the vibrational energy of OH rises accordingly, while the energies shared by other motions vary only slightly. The product vibrational excitation is significant and the population distribution is inverted. Flow of energy between the reaction zone and the solid has been incorporated in trajectory calculations. The amount of energy propagated into the solid is only a few percent of the available energy released in the OH formation.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.288.1-288.1
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• 2014

We investigated the optical properties of Ge1-xSex and Ge1-x-ySexAsy amorphous semiconductor films using spectroscopic ellipsometry and Raman spectroscopy. The dielectric functions and absorption coefficients of the amorphous films were determined from the measured ellipsometric angles. We obtained the optical gap energies and Urbach energies from the absorption coefficients, and found a strong bowing effect in the optical gap energy of Ge1-x-ySexAsy where the endpoint binaries were Ge0.50Se0.50 and Ge0.31As0.69. Based on the correlation between optical gap energies and Urbach energies, the large bowing parameter was attributed to the electronic disorder. We found the composition dependence of several phonon modes using Raman spectroscopy. For Ge1-x-ySexAsy, the D mode (232-267 cm-1) changed from As-As (or As3 pyramid), to As(Se1/2)3 pyramid, and finally to Se clusters, as the Se composition increased. Resonant Raman phenomenon was observed in Ge0.38Se0.62 at a laser excitation of 514 nm (2.41 eV). We verified that this laser energy corresponds to the transition energy of Ge0.38Se0.62 using the second derivative of the dielectric function of Ge0.38Se0.62.

• Bulletin of the Korean Chemical Society
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• 제30권9호
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.

• Earthquakes and Structures
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• 제9권6호
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• pp.1133-1152
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• 2015

A frequency-domain method is developed for evaluating the earthquake input energy to two building structures connected by viscous dampers. It is shown that the earthquake input energies to respective building structures and viscous connecting dampers can be defined as works done by the boundary forces between the subsystems on their corresponding displacements. It is demonstrated that the proposed energy transfer function is very useful for clear understanding of dependence of energy consumption ratios in respective buildings and connecting viscous dampers on their properties. It can be shown that the area of the energy transfer function for the total system is constant regardless of natural period and damping ratio because the constant Fourier amplitude of the input acceleration, relating directly the area of the energy transfer function to the input energy, indicates the Dirac delta function and only an initial velocity (kinetic energy) is given in this case. Owing to the constant area property of the energy transfer functions, the total input energy to the overall system including both buildings and connecting viscous dampers is approximately constant regardless of the quantity of connecting viscous dampers. This property leads to an advantageous feature that, if the energy consumption in the connecting viscous dampers increases, the input energies to the buildings can be reduced drastically. For the worst case analysis, critical excitation problems with respect to the impulse interval for double impulse (simplification of pulse-type impulsive ground motion) and multiple impulses (simplification of long-duration ground motion) are considered and their solutions are provided.

• Bulletin of the Korean Chemical Society
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• 제34권7호
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• pp.2093-2098
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• 2013

Density functional theory (DFT) was used to determine the ground state geometries of indigo and new design dyes (IM-Dye-1 IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. The LUMO energies of all the dyes were above the conduction band of $TiO_2$, while the HOMOs were below the redox couple (except IM-Dye-3). The HOMO-LUMO energy gaps of new design dyes were smaller as compared to indigo. All new design dyes were strongly red shifted as compared to indigo. The improved light harvesting efficiency (LHE) and free energy change of electron injection ${\Delta}G^{inject}$ of new designed sensitizers revealed that these materials would be excellent sensitizers. The broken coplanarity between the benzene near anchoring group having LUMO and the last benzene attached to TPA unit in all new design dyes consequently would hamper the recombination reaction. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.

• Nuclear Engineering and Technology
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• 제22권4호
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• pp.410-415
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• 1990

MN(Madland-Nix) 모형에 바탕을 둔 핵분열 즉발 중성자 에너지 스펙트럼을 핵분열 유기중성자의 에너지 함수로서 구했다. 이 중성자 스펙트럼을 $^{27}$ Al(n,$\alpha$), $^{32}$S(n,p) 및 $^{115}$ In(n,n') 발단 방사화 검출기의 여기함수에 증율시켜 평균핵반응 단면적을 계산하고 상호간의 비, 즉, 중성자 스펙트럼 지수를 구했다. 그 결과 핵분열 유기중성자의 에너지에 따라 중성자 스펙트럼은 변하며 그에 따라 중성자 스펙트럼 지수도 변함을 보였다. 이것은 곧 중성자 스펙트럼 지수를 실험적으로 결정하므로써 핵분열 즉발 중성자 에너지 스펙트럼을 결정할 수 있음을 의미한다.