• 한국산업융합학회 논문집
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• 제10권1호
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• pp.27-32
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• 2007

It has been recently reported that the SERS (Surface Enhanced Raman Scattering) effect of the silver mirror substrate made by Tollen's method is much superior to that of other substrates. In this study, the experiments for comparison of surface enhancement of silver sol and silver mirror substrates were done, where we checked the characteristics of silver mirror substrate made by Tollen's method. The surface enhancement of fluorescein was analyzed by silver sol and silver mirror substrates. We observed the SERS spectra of fluorescein. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. The surface enhancement properties for fluorescein showed that the silver mirror was more superior to sliver sol substrates. Spectra of fluorescein revealed that fluorescein was adsorbed on silver surfaces by a common oxygen atom. According to the 'surface selection rule', the vibrations in the band intensities reflect the adsorption orientation of the molecule on to the surface of SERS substrates. Therefore, we deduced that the adsorption orientation of fluorescein was little tilted perpendicular to the silver surfaces by using of the surface selection rules.

• Bulletin of the Korean Chemical Society
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• 제31권1호
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• pp.116-119
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• 2010

Adsorption structures of the self-assembled thin films of $\alpha$-cyano-4-hydroxycinnamic acid (CHCA) anchoring on $TiO_2$ surfaces have been studied by using temperature-dependent diffuse reflectance infrared Fourier-transform (DRIFT) spectroscopy. From the presence of the strong $\nu(COO^-)$ band at ~1390 $cm^{-1}$ along with the disappearance of the OH bands in the carboxylic acid group in the DRIFT spectra at room temperature, CHCA appeared to adsorb onto $TiO_2$ surfaces as a carboxylate form. The absence of the out-of-plane benzene ring modes of CHCA in the DRIFT spectra suggests a rather vertical orientation of CHCA on $TiO_2$. Above ~220$ ^{\circ}C$, CHCA seemed to start to thermally degrade on $TiO_2$ surfaces referring from the disappearance of most vibrational modes in the DRIFT spectra, whereas the $\nu$(C ≡ N) bands were found to remain relatively conspicuous as the temperature increased even up to ~460$^{\circ}C$.

• Bulletin of the Korean Chemical Society
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• 제28권9호
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• pp.1539-1544
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• 2007

1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.

• 대한화학회지
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• 제62권5호
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• pp.344-351
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• 2018

이 연구에서는 기체 상태 페난트렌, 페난트렌올, 페난트레닐 라디칼, 하이드록실 페난트렌 라디칼에 대한 IR 스펙트럼을 BLYP/6-311++G(d,p)법을 사용하여 얻었다. 이 스펙트럼들을 비교함으로써 ${\cdot}OH$에 의한 페난트렌의 분해 반응 경로를 동정하는데 IR 스펙트럼 측정이 유용하게 사용될 수 있음을 볼 수 있었다. IR 스펙트럼에서 H 원자 제거 과정은 CH의 out-of-plane 굽힘 진동 영역인 $650{\sim}850cm^{-1}$, ${\cdot}OH$ 첨가 과정은 CH 신축 및 굽힘 진동 영역에서 용이하게 확인 할 수 있음을 알 수 있었다. 또한 5종의 페난트렌-n-올 (n = 1, 2, 3, 4, 9) 모두에 대하여 얻어진 IR 스펙트럼 역시 여기에 주어졌다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.147-147
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• 2000

Chemisorption of oxygen molecules on the Si(111)-(7x7) surface has been studied extensively as a model for the initial-stage oxidation of the surface. The basic step to the surface oxidation is the dissociation of the adsorbed O2 molecules, but the dissociation procedure and the atomic structure of the reaction products still remains as a subject of debates. We present here density-functional theory calculations on the initial-stage oxidation states of the Si adatom site for all possible dissociation configurations that can be generated by multiple O2 reactions. We determine the equilibrium structures and analyze their electronic and vibrational properties in comparison with measured UPS, XPS, and EELS spectra. The O(ad) atom bonded on top of the Si adatom is always less stable than the O(ins) atom inserted into one of the adatom backbonds. Our electronic and vibrational analysis demonstrates further that the O(ad) and O(ins) atoms account well for the metastable and stable features in previous experiments, respectively. Moreover, the calculated decay pathways of the metastable structures and the comparison of the calculated O ls core-level shifts with XPS data provides a convincing argument in unambiguously identifying the experimental metastable and stable structures, thereby making it possible to build a correct atomic-scale picture of the initial-stage oxidation process on this surface.

• 한국광물학회지
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• 제30권4호
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• pp.161-172
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• 2017

점토광물은 지하수 바닥부터 산림에 이르는 지구의 얇은 표면에 해당하는 '크리티컬존(critical zone)'에 존재하는 금속원소의 지구화학적 순환에 중요한 역할을 한다. 입자 크기가 매우 작은 점토광물에 대한 원자 수준(atomistic scale)의 연구는 지구화학적 순환 과정에 대한 정확한 기작(mechanism)을 규명할 수 있을 뿐만 아니라 재료개발과 같은 산업분야에도 응용될 수 있다. 원자 간의 페어 퍼텐셜(pair potential)을 파라미터화한 힘 장(force field)을 사용하는 분자동역학(molecular dynamics) 컴퓨터 시뮬레이션은 원자 수준의 정보를 제공할 수 있기 때문에 실험과 함께 점토광물의 결정구조와 반응도 연구에 사용된다. 점토광물 시뮬레이션을 위한 힘 장으로는 이팔면체(dioctahedral) 광물을 기반으로 만들어진 ClayFF 힘 장이 보편적으로 사용된다. 삼팔면체(trioctahedral) 광물 시뮬레이션에도 ClayFF를 사용하는 연구가 보고되고 있으나, 같은 광물을 계산하더라도 각 연구마다 다른 파라미터 값을 사용하고 있기 때문에 파리미터 선택이 시뮬레이션의 정확도에 어떤 영향을 미치는지 체계적인 테스트가 필요하다. 이번 연구에서는 삼팔면체 광물인 수활석, 리자다이트, 활석을 대상으로 팔면체 마그네슘(Mg)의 원자간 페어 퍼텐셜을 나타내는 파라미터 'mgo'와 'mgh'를 각각 사용하여 분자동역학 시뮬레이션 계산결과를 비교하였다. 격자상수, 원자 간의 거리 등 삼팔면체 점토광물의 결정구조는 주어진 두 가지 파라미터에 관계없이 거의 일정한 결과를 보여주었지만, 진동 파워 스펙트럼(vibrational power spectrum)으로 계산한 수산기의 진동수는 파라미터에 따라 상대적으로 뚜렷한 차이를 보였다.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3327-3334
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• 2013

Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-$H^+-(H_2O)_n$ (n = 1-6) were measured in the wavelength range of 3000-3800 $cm^{-1}$. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 $cm^{-1}$, respectively. The $O-H{\cdots}N$ and $N-H{\cdots}O$ stretches are, however, observed in the broad region of 3000-3600 $cm^{-1}$. The theoretical calculations on DAE-$H^+-(H_2O)_n$ (n = 1-4) show gradual decrease of the average binding energy between DAE-$H^+$ and $H_2O$ as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-$H^+-(H_2O)_n$ to the second lowest one.

• 대한화학회지
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• 제55권3호
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• pp.385-391
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• 2011

Phenol-$(H_2O)_2$ 착물의 여기상태 수소 결합 동력학을 시간 의존 밀도 함수 이론(TDDFT) 법으로 연구하였다. 수소-결합된 착물에 대한 바닥 상태 및 다른 전자 여기 상태들 ($S_1$와 $T_1$)에서의 기하학적 구조와 IR 스펙트라를 밀도 함수 이론(DFT)와 TDDFT 방법을 사용하여 계산하였다. 페놀과 두 물분자 간에 3개의 수소 결합으로 구성된 고리가 형성되었다. 세 개의 수소 결합에서 분자간 수소결합 $O_1-H_2{\cdots}O_3-H$은 $S_1$ 그리고 $T_1$ 상태에서 더 강해졌지만, 수소결합 $O_5-H_6{\cdots}O_1-H$은 $S_1$과 $T_1$상태에서 약해졌다. 이러한 결과들은 다른 전자 상태에서 수소 결합과 hydrogen-bonding groups의 결합 길이의 변화를 이론적으로 모니터링하여 얻었다. 수소 결합 $O_1-H_2{\cdots}O_3-H$가 $S_1$와 $T_1$ 상태 모두에서 강화된다는 것은 OH(phenol)의 계산된 신축 진동 모드가 광 여기에 의해 적색-이동한다는 것으로부터 확인 되었다. 전자 여기 상태에서 수소 결합이 강해지고 약해지는 행동은 phenol-$(H_2O)_n$의 다른 고리 구조에 존재할 수 있다.

• The Korean Journal of Ceramics
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• 제2권3호
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• pp.137-141
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• 1996

Ambient air aged anodically etched porous silicon (PS) and spark-processed silicon (sp-Si) show interesting similarities and dissimilarities in some of their luminescence-related properties. Among these similarties are: (1) the photoluminescence (PL) peak maximum in the blue/violet (410 nm);(2) the blue/violet PL peak positions are essentially unchanged with temperature ; (3) PL decay times in the nanosecond region which are independent of the detection wavelength, which is much faster in decay times compared to that of observed decay time in $SiO_2$.Among the dissimilarities are: (1) the PL intensity of blue/violet luminescence, namely, the PL intensity of sp-Si is at least 2 orders of magnitude larger than that of an ambient air aged PS; (2) the blue/violet PL intensity of sp-Si is more stable than that of ambient air aged PS under UV illuminations; (3) FTIR spectra of sp-Si favor those modes, which involve silicon -oxygen bonds in $SiO_2$ stoichiometry, whereas ambient air aged PS can be considered as a nonstoichiometric oxide judging from the observed vibrational spectra.

• Bulletin of the Korean Chemical Society
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• 제32권5호
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• pp.1685-1691
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• 2011

The molecular structures of thiacalix[4]biscrown-5 (1) and p-tert-butylthiacalix[4]biscrown-5 (2) and their alkali-metal-ion complexes were optimized using the DFT BLYP/6-31G(d) and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculations. The total electronic energies, the normal vibrational modes, and the Gibbs free energies of the mono- and di-topic complexes of each host with the sodium and potassium ions were analyzed. The $K^+$-complexes exhibited relatively stronger binding efficiencies than $Na^+$-complexes for both the monoand di-topic complexes of 1 and 2 comparing the efficiencies of the sodium and potassium complexes with an anisole and phenol. The mPW1PW91/6-31G(d,p) calculated distances between the oxygen atoms and the alkali metal ions were reported in the alkali-metal-ion complexes ($1{\cdot}Na^+$, $1{\cdot}2Na^+$, $1{\cdot}K^+$, $1{\cdot}2K^+$, $2{\cdot}Na^+$, $2{\cdot}Na^+$, $2{\cdot}K^+$, $2{\cdot}2K^+$). The BLYP/6-31G(d) calculated IR spectra of the host 1 and its mono-topic alkali-metal-ion complexes are compared.