• Journal of the Korean Chemical Society
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• v.61 no.6
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• pp.328-338
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• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Korean Journal of Materials Research
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• v.31 no.12
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• pp.682-689
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• 2021

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C increases with the increase of Hf and Ta content, and (Nb_1-xHf_x)C is more stable than (Nb_1-xTa_x)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb_1-xTa_x)C and (Nb_1-xHf_x)C carbides are mechanically stable and brittle. Bulk modulus of (Nb_1-xTa_x)C increases with increasing Ta content. In contrast, bulk modulus of (Nb_1-xHf_x)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb_0.25Ta_0.75)C and (Nb_0.75Hf_0.25)C. In particular, (Nb_0.75Hf_0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb_1-xHf_x)C solid solutions are superior to those of (Nb_1-xTa_x)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb_1-xTa_x)C and (Nb_1-xHf_x)C Solid solution is crucial for optimizing the material properties.

• Journal of the Korean Magnetics Society
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• v.19 no.5
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• pp.157-160
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• 2009

We have studied electronic structures and magnetic properties of one dimensional Ge chain nanoclusters using OpenMX method based on densty functional method. The calculation results show the strong antiferromagnetic interaction between Cr and Ge atoms. The magnetic interaction between Ge and Ge atoms are almost antiferromagnetic behaviors. The magnetic exchange interaction are occurred over the sevaral Ge atom layers. The magnitude of this interaction depends number of Ge atom.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.166-166
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• 2012

We examined the distribution of Co ions of ferromagnetic n-type Zn(1-x)Co(x)O semiconducting films with the Co concentrations of 0.03~0.07 using x-ray absorption fine structure (XAFS) measurements at the Co and Zn K edges. Extended XAFS (EXAFS) revealed that Co ions mainly occupied the zinc sites of the films. X-ray absorption near edge structure (XANES) spectra demonstrated that the pre-edge peak of the Co K edge was substantially affected by the second neighboring Co ions at the zinc sites due to hybridizing of the Co 4p conduction electrons with the Co 3d bounded electrons. From XANES and EXAFS analysis using ab initio calculations, we found that Co ions uniformly occupied the zinc sites of the Zn (0.93) Co (0.07)O film, whereas the Co ions of the Zn (0.97) Co (0.03)O and Zn (0.95) Co (0.05)O films were substituted at localized zinc sites. The ferromagnetic properties of the Zn (0.93) Co(0.07)O film could be induced by direct interaction between the magnetic dipoles of the Co ions with a mean distance of 4.3 A or by Co 4p electron mediation.

• Bulletin of the Korean Chemical Society
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• v.24 no.4
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• pp.494-498
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• 2003

The transition from aromatics to heteroaromatics is very attractive since it provides an extremely large structural variety, the chemical functionality as well as the possibilities for electronic tuning of the fullerene properties. A synthesis of heterofullerenes in macroscopic quantities is unknown however the spectrometric detection of $C_{59}B$ has been reported. The electronic structures of $C_{(60-2x)}(BN)_x$ systems, isoelectronic with $C_{60}$ have been explored by Extended Hukel, AM1 and ab initio methods. The polyhedral assembly energy are 7.7 kcal greater than $C_{60}$ when one B-N unit is substituted with C-C unit. The assembly energies are getting bigger if more B-N unit is introduced. We focus on HOMO-LUMO energy gap and the stability effects in $C_{(60-2x)}(BN)_x$ with different compositions of $(BN)_x$ moiety. The bonding properties of the substituent atoms were investigated in detail.

• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3338-3342
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• 2012

Covalent functionalization of a $B_{12}N_{12}$ nano-cage with $CO_2$ molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, $CO_2$ preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first $CO_2$ and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed $B_{12}N_{12}$ by $CO_2$ have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the $B_{12}N_{12}$ properties for further purifications and applications.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1397-1402
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• 2014

The complete active space self-consist field method followed by the internally contracted multireference configuration interaction method has been used to compute the potential energy curves of $X^2\prod_g$, $a^4\prod_u$, $A^2\prod_u$, $b^4\sum_{g}^{-}$, and $B^2\sum_{g}^{-}$ states of $S{_2}^+$ cation with large correlation-consistent basis sets. Utilizing the potential energy curves computed with different basis sets, the spectroscopic parameters of these states were evaluated. Finally, the transition dipole moment and the Franck-Condon factors of the transition from $A^2\prod_u$ to $X^2\prod_g$ were evaluated. The radiative lifetime of $A^2\prod_u$ is calculated to be 887 ns, which is in good agreement with experimental value of $805{\pm}10$ ns.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.30 no.7 s.250
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• pp.841-848
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• 2006

Many researchers are developing computational prediction methods for protein tertiary structures to get much more information of protein. These methods are very attractive on the aspects of breaking technologies of computer hardware and simulation software. One of the computational methods for the prediction is a fragment assembly method which shows good ab initio predictions at several cases. There are many barriers, however, in conventional fragment assembly methods. Argues on protein energy functions and global optimization to predict the structures are in progress fer example. In this study, a new prediction method for protein structures is proposed. The proposed method mainly consists of two parts. The first one is a fragment assembly which uses very shot fragments of representative proteins and produces a prototype of a given sequence query of amino acids. The second one is a global optimization which folds the prototype and makes the only protein structure. The goodness of the proposed method is shown through numerical experiments.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.195-200
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• 2002

Fluorescence excitation spectrum of the trans.trans-1,3,5,7-octatetraene(OT)-Xe van der Waals clusters formed in supersonic jet expansions has been obtained. The transition lines corresponding to the van der Waals cluters of OT with Xe are observed in the lower frequency side of the OT band origin. Based on the spectral shifts, fluorescence lifetimes, and concentration dependence of the peak intensities, most of the transition lines are assigned to the $OT-Xe_n$ (n = 1, 2, 3, 4) clusters. Long progressions of a van der Waals vibrational mode are observed for n = 1, 2, 3 and 4 clusters and assigned to rocking of the OT moiety with respect to the Xe atom with the help of ab initio quantum mechanical calculation.

• Korean Journal of Materials Research
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• v.17 no.12
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• pp.637-641
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• 2007

The total energy and strength of Mg alloy doped with Al, Ca and Zn, were calculated using the density functional theory. The calculations was performed by two programs; the discrete variational $X{\alpha}\;(DV-X{\alpha})$ method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using $DV-X{\alpha}$. The optimized crystal structures calculated by VASP were compared to the measured structure. The density of state and the energy levels of dopant elements was discussed in association with properties. When the lattice parameter obtained from this study was compared, it was slightly different from the theoretical value but it was similar to Mk, and we obtained the reliability of data. A parameter Mk obtained by the $DV-X{\alpha}$ method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because $\Delta{\overline{Mk}}$is proportional to hardness.