• The Korean Journal of Ceramics
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• 제4권1호
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• pp.28-32
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• 1998

This paper reports on photoluminescence (PL), luminescence decay curves, and compositional analysis of porous silicon(PS) which is aged under air ambient by Fourier transform infrared vibrational spectroscopy (FTIR) and by Auger electron spectroscopy (AES). Porous silicos which has been aged under air ambient yields two PL band structures, i.e. blue/violet PL and red PL. The evolution of a blue/violet band is pronounced, especially for thin PS film which is prepared in dilute HF solution. The blue/violet PL band has been observed initially to increrase rapidly with aging, then saturated with further atmospheric aging. The ambient air aged PS exhibits a fast decay time of sub-nanosecond at room temperature and shows appreciably faster decay time than that at 20K. Atmospheric aging of this thin blue/violet luminescing PS yield non-stoichiometric oxide judging from the vibrational spectra of Si-O and AES analysis.

• Bulletin of the Korean Chemical Society
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• 제34권5호
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• pp.1361-1365
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• 2013

The smallest ketenimine and hydrogen cyanide N-methylide ($CH_2CNH$ and $CH_2NCH$) are provided from the argon/acetonitrile matrix samples exposed to radiation from laser ablation of transition-metals. New infrared bands are observed in addition to better determination of the vibrational characteristics for the previously reported bands, and the $^{13}C$ substituted isotopomers ($^{13}{CH_2}^{13}CNH$ and $^{13}CH_2N^{13}CH$) are also generated. Density functional frequency calculations and the D and $^{13}C$ isotopic shifts substantiate the vibrational assignments. $CH_2CNH$ is probably produced through single-step conversion of $CH_3CN$, whereas $CH_2NCH$ through two-step conversion via 2H-azirine. Inter-conversions between these two products evidently do not occur during photolysis and annealing.

• Bulletin of the Korean Chemical Society
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• 제18권10호
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• pp.1076-1082
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• 1997

The infrared, Raman, and jet-cooled laser-induced fluorescence excitation spectra of 1,2,3,4-tetrahydronaphthalene have been recorded and analyzed. The observed vibrations have been assigned to understand the conformational behaviors in its electronic ground (S0) and excited (S1) states. Ab initio at the HF/6-31G** level and molecular mechanics (MM3) force field calculations have been carried out to generate the complete normal mode frequencies of the molecule in its S0 state. The vibrational frequencies calculated from the ab initio method show a better agreement with the observed infrared and Raman frequencies than those calculated from the MM3 method. In several cases, the normal mode calculations were very helpful to clarify some ambiguities of previous assignments. In addition, the ring inversion process between two twisted conformers of 1,2,3,4-tetrahydronaphthalene has been reexamined utilizing ab initio calculation. The results show that the ring inversion energy is in the range of 3.7-4.3 kcal/mol which is higher than the previously reported AM1 value of 2.1 kcal/mol.

• 한국광물학회지
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• 제29권4호
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• pp.209-220
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• 2016

점토광물은 대기부터 지하수에 이르는 크리티컬존(critical zone) 영역에서 금속과 탄소 순환을 결정짓는 역할을 한다. 계산광물학 연구방법 중에 하나인 분자동역학(molecular dynamics) 시뮬레이션은 지구물질을 원자단위로 계산하기 때문에, 점토광물의 물리화학적 현상들에 대해 원자수준의 자세한 정보를 제공할 수 있다. 이번 연구에서는 clayFF 힘 장(force field)을 사용한 분자동역학 시뮬레이션을 이팔면체 점토광물인 깁사이트(gibbsite, $Al(OH)_3$), 카올리나이트(kaolinite, $Al_2Si_2O_5(OH)_4$), 파이로필라이트(pyrophyllite, $Al_2Si_4O_{10}(OH)_2$)에 적용하여 300 K, 1기압조건에서 각 광물이 가지는 격자상수와 원자간 거리를 계산하고 실험결과와 비교하였다. 더불어 수산기의 방향성 및 수소결합의 양상 그리고 파워스펙트럼(power spectrum)을 추가적으로 계산하였다. 계산 결과, 격자상수는 기존의 실험결과와 약 0.1~3.7% 미만의 오차율을 보였으며, 원자간 거리는 실험결과와 약 5% 미만의 차이를 가졌다. 깁사이트나 카올리나이트의 팔면체층 표면에 존재하는 수산기가 가지는 신축진동파수(stretching vibrational wavenumber)는 실험값 보다 약 $200-300cm^{-1}$ 높게 계산되었지만, 팔면체층 표면에 존재하는 수산기들의 상대적 크기의 경향은 기존 실험 결과와 일치하였다. 팔면체층 표면의 수산기가 (001)면과 이루는 각도도 기존 실험결과와 상당부분 일치한 반면에 내부 수산기의 경우는 다소 차이를 보였다. ClayFF를 사용한 분자동역학 시뮬레이션 연구 방법은 이팔면체 점토광물 표면 내(층간) 금속이온 흡착에 대한 수산기의 역할을 규명하는데 유용한 연구방법이 될 수 있음을 시사한다.

• Journal of Photoscience
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• 제9권2호
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• pp.356-358
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• 2002

Regioselective 3$^1$-$^{18}$ O-labelling of chlorophyll derivatives possessing a 3-formyl group such as methyl (pyro) pheophorbide-d (3, 4) was carried out efficiently by a simple one-step procedure; by stirring a homogeneous solution of tetrahydrofuran and H$_2$$^{18}$ O containing a small amount of trifuluoroacetic acid.

• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1097-1101
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• 2003

The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k1 + k2 - k3 direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1995년도 춘계학술대회 논문집
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• pp.230-233
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• 1995

Using Polyimide Langmuir-Blodgett(LB) films as a tunneling barrier, Current -Voltage(I-V) characteristics and inelastic electron tunneling spectroscoupy(IETS) of the junctions incorporating 1-layer orgainc monolayer were invesgated. Several peaks originating in vibrational modes of constituted molecules of 1-layer monolayers were clearly observed in the IET spectra.

• The Korean Journal of Ceramics
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• 제3권2호
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• pp.82-87
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• 1997

High pressure FTIR and Raman spectra of soild $C_{70}$ were measured at pressure up to 11 GPa and room temperature. The slope (dv/dp) of the frequency-pressure plots for several IR and Raman mode changed around 1.5 GPa, where a solid-solid transition might occur. In IR study, we can observe new mode appeared around 777$cm^{-1}$1 above 5.5 GPa which might indicate another solid-solid transition. Our study showed that this transition might be irreversible.

• 대한화학회지
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• 제29권3호
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• pp.252-256
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• 1985

여러 플루오르화물의 플루오르 원자극성텐서를 이용하여 SiF$_2$의 기본 진동띠에 대한 적외선 흡수세기를 예측하였는데, 예측된 상대 세기치는 보고된 스펙트럼과 잘 일치하였다.

• Bulletin of the Korean Chemical Society
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• 제8권2호
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• pp.105-110
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• 1987

A theory in which the Enskog hard sphere collisional dynamics complements the hydrodynamic theory is applied to the fast modulation dephasing dynamics in liquids which leads to homogeneous line broadening in the isotropic Raman spectra. The dephasing times of several molecules in pure liquids and in trace solutions in the solvent $CCl_4$ are calculated and these are compared with experimental values. The temperature dependence of the dephasing time of liquid acetonitrile and the isothermal density dependence of the dephasing time of liquid methyl iodide are also investigated.