• Transactions on Electrical and Electronic Materials
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• v.15 no.6
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• pp.328-332
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• 2014

Thin film transistors (TFTs) with an amorphous silicon zinc tin oxide (a-2SZTO) channel layer have been fabricated using an RF magnetron sputtering system. The effect of the change of excitation electron on the variation of the total interfacial trap states of a-2SZTO systems was investigated depending on sputtering power, since the interfacial state could be changed by changing sputtering power. It is well known that Si can effectively reduce the generation of the oxygen vacancies. However, The a-2SZTO systems of ZTO doped with 2 wt% Si could be degraded because the Si peripheral electron belonging to a p-orbital affects the amorphous zinc tin oxide (a-ZTO) TFTs of the s-orbital overlap structure. We fabricated amorphous 2 wt% Si-doped ZnSnO (a-2SZTO) TFTs using an RF magnetron sputtering system. The a-2SZTO TFTs show an improvement of the electrical property with increasing power. The a-2SZTO TFTs fabricated at a power of 30 W showed many of the total interfacial trap states. The a-2SZTO TFTs at a power of 30 W showed poor electrical property. However, at 50 W power, the total interfacial trap states showed improvement. In addition, the improved total interfacial states affected the thermal stress of a-2SZTO TFTs. Therefore, a-2SZTO TFTs fabricated at 50 W power showed a relatively small shift of threshold voltage. Similarly, the activation energy of a-2SZTO TFTs fabricated at 50 W power exhibits a relatively large falling rate (0.0475 eV/V) with a relatively high activation energy, which means that the a-2SZTO TFTs fabricated at 50 W power has a relatively lower trap density than other power cases. As a result, the electrical characteristics of a-2SZTO TFTs fabricated at a sputtering power of 50 W are enhanced. The TFTs fabricated by rf sputter should be carefully optimized to provide better stability for a-2SZTO in terms of the sputtering power, which is closely related to the interfacial trap states.

• Journal of the Korean Chemical Society
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• v.53 no.3
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• pp.266-271
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• 2009

In the recently synthesized rare earth transition metal carbide $La_7O_{s4}C_9$ one finds one-dimensional organometallic $[O_{s4}C_9]^{21-}$ polymers embedded in a $La^{3+}$ ionic matrix. The electronic structure of the polymeric $[O_{s4}C_9]^{21-}$ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Huckel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the $C_2$ units in $La_7O_{s4}C_9$ containing $C_2$ units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic $C_2$ units ($d_{C-C}$=131 pm) in the solid is significantly increased relative to $${C_2}^{2-}$$ or acetylene, because antibonding $1{\pi}_g$ orbitals are partially filled by the Os-$C_2(1\;{\pi}_g)$ bonding contribution found at and below the Fermi level.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.7
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.316-323
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• 1991

We calculated a difference between the YBa$_2Cu _3O_{7-x}$ superconductor (123 system) of critical temperature, 95 K and the YBa$_2Cu_4 O_8$ superconductors (124 system) of critical temperature, 80 K in Y-system superconductors using Extended Huckel Theory (EHT). The valence electron population (VEP), reduced overlap population (ROP) and net charge for the charged cluster models relating to the layer and the chain in 123 and 124 systems were compared. The VEPs of Cu atom in the layer of 123 and 124 systems populated d$_{z^2}$ orbital more than d$_{x^2-y^2}$ orbital, and in the chain of 123 and 124 systems populated d$_{y^2-z^2}$ orbital more than d$_{z^2}$ orbital. The ROP of the Cu(1)-O(1) in the layer of 123 system was larger than the value of the Cu(1)-O(2), but the ROP of the Cu(1)-O(2) in the layer of 124 system was larger than the value of the Cu(1)-O(1). The ROP of Cu(2)-O(4) in the chain of 123 and 124 systems were larger than the value of the Cu(2)-O(3). In 123 system the net charge values of the Cu in the layer was larger than the value of the Cu in the chain. However, in 124 system the net charge value of the Cu in the chain was larger than the value in the layer.

• Korean Journal of Materials Research
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• v.12 no.4
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• pp.274-278
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• 2002

Discrete-variational(DV)-$X{\alpha}$ method was applied to investigate the electronic structures of spinel- type manganese oxide which is well known to the high performance adsorbent or cathode material for lithium ion. The results of DOS(density of states) and Mulliken population analysis showed that Li was nearly fully ionized and interactions between Mn and O were strong covalent bond. The effective charge of Li and Mn was +0.77 and +1.44 respectively and the overlap population between Mn and O was 0.252 in $LiMn_2O_4$. These results from DV-X$\alpha$ method were well coincided with the experimental result by XPS analysis and supported the feasibility of theoretical interpretation for the $LiMn_2O_4$ compound.

• Korean Journal of Crystallography
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• v.14 no.1
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• pp.16-23
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• 2003

The electronic structure and chemical bonding of β-MnO₂ were theoretically investigated by DV-X/sub α/ (the discrete variation X/sub α/) method. which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The calculations on several cluster models having different sizes were carried out for the determination of a model suited for analyzing bulk state. The Mn/sub 15/O/sub 56/ model was selected as a sufficiently suitable model for the calculation of electronic state and chemical bonding by the comparison of the calculated XPS (X-ray photo-electron spectrum) and experimentally measured XPS. By using this model, the electron energy level, the density of state, the bond overlap population, the charge density distribution, and the net ionic transfer between cations and anions were calculated and discussed.

• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.74-74
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• 2003

We report here the results on N-acetyl-N'-methylamide of oxazolidine (Ac-Oxa-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level of theory with the 6-3l+G(d) basis set. The displacement of the $\square$-CH$_2$ group in proline ring by oxygen atom has affected the structure of proline, cis$\^$∼/ trans equilibrium, and rotational barrier. The up-puckered structure is found to be prevalent for the trans conformers of the Oxa amide. The higher cis populations of the Oxa amide can be interpreted due to the longer distance between the acetyl methyl group and the 5-methylene group of the ring for the trans conformer of the Oxa amide than that of the Pro amide. The changes in charge of the prolyl nitrogen and the decrease in electron overlap of the C$\^$∼/ N bond for TS structures seem to play a role in lowering rotational barriers of the Oxa amide compared to that of the Pro amide. The calculated preferences for cis conformers in the order of Oxa > Pro amides and for trans-to-cis rotational barriers in the order of Pro > Oxa amide in water are consistent with experimental results on Oxa-containing peptides. The pertinent distance between the prolyl nitrogen and the N$\^$∼/ H amide group to form a hydrogen bond might indicate that this intramolecular hydrogen bond could contribute in stabilizing the TS structures of Oxa and Pro amides and play a role in prolyl isomerization.

• Journal of the Korean Chemical Society
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• v.29 no.1
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• pp.38-44
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• 1985

Photoreaction path for the monocyanochromium (Ⅲ) ion was inferred from the experimentally observed product ratio and theoretical analysis. The angular overlap model was used to analyze the d-orbital of various intermediates along a selected reaction coordinate and to determine quartet state energy level. A loss of equatorial ammine leads to pentacoordinated square pyramid with CN- ligand in an equatorial position. The SP(CNeq) intermediate undergoes a rearrangement by the N-Cr-CN bending. This process leads to a trigonal bipyramidal intermediate in which the CN- ligand is located in equatorial position. The subsequent association with a solvent molecule should probably proceed by lateral attack an one edge of the equatorial triangle. The assumption adopted above was consistent with experimental results.

• Bulletin of the Korean Chemical Society
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• v.20 no.1
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• pp.42-48
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• 1999

We have performed a quantum-chemical investigation on the conformations and electronic properties of a variety of methoxy-substituted poly(p-phenylenevinylenes) (PPVs) to elucidate the effects of alkoxy substitution. Geometrical parameters for the polymers were fully optimized through Austin Model I (AM I) semi-empirical Hartree-Fock (HF) band calculations. Electronic properties of the polymers were obtained by applying the AM I optimized structures to the modified extended Huckel method. To confirm validity of the AM I conformational results, we also carried out ab initio HF calculations with the 6-31G (d) basis set for a variety of methoxy-substituted divinylbenzenes. It is found that the potential energy surfaces of alkoxy-substituted PPVs are quite shallow around the planar conformations, suggesting that the prepared films possess a variety of conformations with different torsion angle in the solid state, depending on the synthetic conditions. When two alkoxy groups are concurrently substituted at the adjacent sites in the phenylene ring, these groups are subject to rotating around the C(sp2)-O bonds by 70-80° to avoid the strong steric repulsion between them. Consequently, the overlap between the π-type p orbital of oxygen and the π molecular orbitals of the polymer decreases. This leads to a wide gap and a high oxidation potential for tetramethoxy-substituted PPV, compared to those of dialkoxy-substituted PPV.

• Journal of the Korean institute of surface engineering
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• v.42 no.1
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• pp.8-12
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• 2009

Electronic structures and chemical bonding of Li-intercalated $LiTiS_2$ and $LiTiO_2$ were investigated by using discrete variational $X{\alpha}$ method as a first-principles molecular-orbital method. ${\alpha}-NaFeO_2$ structure is the equilibrium structure for $LiCoO_2$, which is widely used as a commercial cathode material for lithium secondary battery. The study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. The average voltage of lithium intercalation was calculated using pseudopotential method and the average intercalation voltage of $LiTiO_2$ was higher than that of $LiTiS_2$. It can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anions in $LiTiO_2$ as well as $LiTiS_2$. The Mulliken charge, which means the ionicity of Li atom, was approximately 0.12 in $LiTiS_2$ and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. One the other hands, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized. The BOP, the covalency between Ti and O, was 0.181 in $LiTiO_2$. Because of high ionicity of Li and the weak covalency between Ti and the nearest anion, $LiTiO_2$ has a higher intercalation voltage than that of $LiTiS_2$.