• Applied Science and Convergence Technology
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• v.23 no.5
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• pp.273-278
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• 2014

Using ab initio calculations, the effects of uniaxial, biaxial, and hydrostatic strains on the magnetocrystalline anisotropy of $L1_0$-orderd FePt and CoPt alloys were systematically investigated. Interestingly, the rates and the signs of magnetocrystalline anisotropy changes of FePt and CoPt were determined by the directions and dimensions of strains. The calculation results are consistent with the previous experimental observations and are expected to provide directions to tailor magnetic properties of various types of $L1_0$-ordered FePt and CoPt systems.

• Bulletin of the Korean Chemical Society
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• v.18 no.10
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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.

• Bulletin of the Korean Chemical Society
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• v.27 no.7
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2738-2742
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• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Journal of the Korean Electrochemical Society
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• v.5 no.4
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• pp.183-188
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• 2002

The structure of species formed in $NbCI_5-I-ethyl-3-methylimidazolium$ chloride (EMIC) room-temperature molten salt (RTMS) was examined with the Raman spectroscopic measurement and ab initio molecular orbital calculation. The equilibrium structures of $NbCl_5,\;NbCl_6^-,\;Nb_2CI_{10},\;Nb_2CI_{11}^-,\;Nb_3CI_6^-,\;NbCI_6^--EMI^+\;(in\;which\;NbCI_6^-$ anion approaches $EMI^+$ cation with strong interaction) and $Nb_2CI_{11}^--EMI^+$ were obtained with the HF/LANL2DZ level of calculation. The harmonic frequencies at each equilibrium structure were compared with Raman spectra. The harmonic frequencies of $NbCI_6^--EMI^+,\; Nb_2CI_{11}^--EMI^+,\;and\;Nb_2CI_{10}$ were in good agreement with the Raman spectra of RTMS melts. In the $NbCI_5-EMIC RTMS$, the main species were $NbCI_6^-\;and\;EMI^+$. In the $NbCl_5-EMIC$ RTMS added $NbCl_5\;over\;50mol\%$, small amount of $Nb_2CI_{11}^-\;and\; Nb_2CI_{10}$ were also formed. The structures of anions and cation in the RTMS distorted from free ions with Coulomb force.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.91-98
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• 2015

Formamide의 중성가수분해 mechanism은 QM/MM (quantum mecahnics/molecular mechanics) molecular dynamics simulations 및 CPMD과 같은 방법으로 연구되어왔다. 본 연구에서는. Umbrella sampling을 이용한 QM/MM-MD simulation을 사용하여 4가지 반응의 free energy surface를 도출해냈다. 전체적으로, 가장 선호되는 메커니즘은 two step으로 구성된 water assisted stepwise mechanism이었으며 모든 mechanism은 ab-initio calculation과 QM/MM-MD simulation이 수행되었다. water assisted stepwise mechanism을 살펴보면, 첫 번째 step에서 formamide의 carbonyl group이 hydrate되면서 gem-diol intermediate를 형성한다. 다음 step에서, intermediate의 hydroxyl group으로부터 amino group으로 water-assisted proton transfer이 일어난다. 두 반응 모두에서 물이 proton transfer를 직접적으로 도와주는 것을 관찰할 수 있었다. 특히, ab-initio calculation과는 다르게 QM/MM-MD에서는 gem-diol intermediate가 안정화되는 것으로 solvent effect를 잘 보여준다.

• Journal of the Korean Chemical Society
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• v.59 no.6
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• pp.541-544
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• 2015

• Proceedings of the Korean Ceranic Society Conference
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• 2002.10a
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• pp.62.2-62
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• 2002

• Bulletin of the Korean Chemical Society
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• v.29 no.12
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• pp.2513-2516
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• 2008

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.428-429
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• 2011

Recently, we performed ab initio total energy calculation and tight-binding molecular dynamics (TBMD) simulation to study structures and the reconstruction of native defects in graphene. In the previous study, we predicted by TBMD simulation that a double vacancy in graphene is reconstructed into a 555-777 composed of triple pentagons and triple heptagons [1]. The structural change from pentagon-octagon-pentagon (5-8-5) to 555-777 has been confirmed by recent experiments [2,3] and the detail of the reconstruction process is carefully studied by ab initio calculation. Pentagon-heptagon (5-7) pairs are also found to play an important role in the reconstruction of vacancy in graphene and single wall carbon nanotube [4]. In the TBMD simulation of graphene nanoribbon (GNR), we found the evaporation of carbon atoms from both the zigzag and armchair edges is preceded by the formation of heptagon rings, which serve as a gateway for carbon atoms to escape. In the simulation for a GNR armchair-zigzag-armchair junction, carbon atoms are evaporated row-by-row from the outermost row of the zigzag edge [5], which is in excellent agreement with recent experiments [2, 6]. We also present the recent results on the formation and development of dislocation in graphene. It is found that the coalescence of 5-7 pairs with vacancy defects develops dislocation in graphene and induces the separation of two 5-7 pairs. Our TBMD simulations also show that adatoms are ejected and evaporated from graphene surface due to large strain around 5-7 pairs. It is observed that an adatom wanders on the graphene surface and helps non-hexagonal rings change into stable hexagonal rings before its evaporation.