• The Korean Journal of Ceramics
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• v.4 no.1
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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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• v.24 no.3
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• pp.384-388
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• 2003

The emission and excitation spectra of $cis-[Cr(cyclam)(NCS)_2]NCS$ (cyclam = 1,4,8,11-tetraazacyclotetradecane) taken at 77 K are reported. The infrared and visible spectra at room temperature are also measured. The vibrational intervals due to the electronic ground state are extracted from the far-infrared and emission spectra. The ten pure electronic origins due to spin-allowed and spin-forbidden transitions are assigned by analyzing the absorption and excitation spectra. Using the observed transitions, a ligand field analysis has been performed to determine the bonding properties of the coordinated ligands in the title chromium(Ⅲ) complex. According to the results, it is found that nitrogen atoms of the cyclam ligand have a strong σ-donor character, while the NCS ligand has medium σ- and π-donor properties toward chromium(Ⅲ) ion.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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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.

• Proceedings of the Korea Air Pollution Research Association Conference
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• 2003.11a
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• pp.247-248
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• 2003

Tunable diode laser absorption spectroscopy (TDLAS) has been widely used in environmental monitoring of gaseous species in the past decade. TDLAS is a direct measurement technique for pollutants such as NOx without any interference from other species. Because of its superior spectral purity (～0.001 ­$cm^{-1}$), absorption linewidths with resolvable rotational structure can be studied in the mid infrared region where strong fundamental vibrational transitions of molecules appear. (omitted)

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3385-3390
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• 2010

$Li^+$ ion complex of azacrown ether with restricted motion of freedom and pseudo-bilateral symmetry was studied by infrared spectroscopy, which has shown simplified and broadened vibrational features. The C=O and N-H stretching bands, in particular, shows anomalous broadening nearly ${\sim}50\;cm^{-1}$. The density functional calculation at the level of BP86/6-31+$G^{**}$ shows that $Li^+$ ion is trapped and rather free to move around inside the cavity, as much as about $0.70\;{\AA}$. Through the relocation of $Li^+$ ion inside the cavity, the conformational changes would occur rapidly in its symmetry $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$$. The potential barrier was obtained to be merely ~2.2 kJ/mol for $C_1\;{\rightarrow}\;C_2$. During this conformational alteration, the amide backbone twists concurrently its dihedral angle side to side about up to ${\pm}3$ degree. Selected vibrational modes were interpreted in terms of the force constant variations of local symmetry coordinates between conformations in the framework of $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$.

• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.885-888
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• 2011

We report the first vibrational band assignment of imidazole trimer (IMT) solvated in helium nanodroplets. Several congested vibrational bands of imidazole (IM) clusters were obtained in the frequency region of $3513-3515\;cm^{-1}$ and vibrationally resolved due to the extremely low temperature (0.37 K) and very weak solutesolvent interaction environments of helium droplets. The unambiguous free NH band assignment was achieved with an aid of pick-up oven temperature dependence and vibrational transition moment angle (VTMA) experiments as well as density functional theory (DFT) calculations. The band at $3514.3\;cm^{-1}$ is attributed to the free NH stretching mode of linear IMT clusters, easily formed by the dipole-dipole interactions of IM in ultracold helium nanodroplets.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1998-2004
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• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.611-614
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• 2006

Sum-frequency vibrational spectroscopy (SFVS) has been used to study the molecular orientations at the polymer surfaces for liquid crystal alignment. Various molecular orientations appear at the surface depending on various types of surface treatments and polymers.

• Proceedings of the Optical Society of Korea Conference
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• 2007.07a
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• pp.121-122
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• 2007

• Electrical & Electronic Materials
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• v.7 no.6
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• pp.473-480
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• 1994

The electron tunnel effect in polvimide LB films sandwiched between metal electrodes has been investigated in the present work by a study of both the elastic and inelastic tunneling components. By the results of elastic tunneling experiments in Au/Pl/Au tunneling junction, we can judge the height and thickness of tunnel barrier. The inelastic current in Inelastic Electron Tunneling Spectroscopy(IETS) is due to the interaction of the tunneling electron with the vibrational modes of the molecular species in the barrier. Measurements are done on Au/PI/Pb tunneling junctions. The spectra obtained are the second derivatives of the current-voltage characteristics of these junctions : specifically, d$^{2}$1/dV$^{2}$ as a function of voltage V. Because the energies measured by IETS can be directly compared to those measured by infrared and Raman spectroscopy, IR-RAS spectroscopy also measured for reference.