• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.477-484
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• 1992

Using semiempirical molecular orbital method, ASED-MO of extended Huckel Theory, we were investigated chemical bonds and electronic properties of Cu atom in a chain and a layer for Y123 and Y124 superconductors from VEP (valence electron population), DOS (density of state), and COOP (crystal orbital overlap population). In order to investigate environmental effects of Cu atom for Y123 and Y124 superconductors, we introduced charged cluster models with point charge and without point charge into our calculations. As a result of ASED-MO calculations, the Cu atom in the layer acts as electron acceptor and the Cu atom in the chain acts as electron donor for Y123 and Y124 superconductors. The oxidation state of Cu atom for Y123 and Y124 superconductors without point charge is higher in the chain than in the layer. The oxidation state of Cu atom in the layer for Y123 superconductor is higher than that in the layer for Y124 superconductor. The Cu atom in the layer and the chain for Y123 superconductor does not largely affect on the environmental effect. However, the Cu atom in the layer and the chain for Y124 superconductor does largely affect on it. Also, electron population and chemical bonding of Cu1-O4, Cu2-O4, and Cu1-Cu2 for Y123 superconductor are far different from Y124 superconductor.

• Bulletin of the Korean Chemical Society
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• v.15 no.11
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• pp.933-939
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• 1994

Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have investigated the vibrational and chemisorptive properties of adsorbates on a Pt(100) surface during CO oxidation. The calculated vibrational stretching frequency for a predicted structure of $[CO{\cdot}{\cdot}{\cdot}O]^*$ complex is 1642 $cm^{-1}$. The CO bond stretches by 0.05 ${\AA}$ when adsorbed on one-fold site, and is tilted by 30 ${\AA}$ from the surface normal. We find the decrease in CO vibrational frequency on going from the one-fold to the high coordination sites. Binding at the two-fold site is predicted to be favored for $Pt_{18}(100)$ and at the 1-fold site for $Pt_{23}(100)$. From the calculations of the steric interactions, we have found that pre-adsorbed oxygen modifies the surface so that CO is adsorbed on the one-fold site ordered in a $(\sqrt{2}{\times}{\sqrt}{2})R45^{\circ}$. Our results are in good agreement with recent experimental findings of Hong et al. [J.Phys. Chem. 1993, 97, 1258].

• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1682-1688
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• 2005

Using the ASED-MO (Atom Superposition and Electron Delocalization-Molecular Orbital) theory, we investigated carbon formation and carbon hydrogenation for $CO_2$ methanation on the Ni (111) surface. For carbon formation mechanism, we calculated the following activation energies, 1.27 eV for $CO_2$ dissociation, 2.97 eV for the CO, 1.93 eV for 2CO dissociation, respectively. For carbon methanation mechanism, we also calculated the following activation energies, 0.72 eV for methylidyne, 0.52 eV for methylene and 0.50 eV for methane, respectively. We found that the calculated activation energy of CO dissociation is higher than that of 2CO dissociation on the clean surface and base on these results that the CO dissociation step are the ratedetermining of the process. The C-H bond lengths of $CH_4$ the intermediate complex are 1.21 $\AA$, 1.31 $\AA$ for the C${\cdot}{\cdot}{\cdot}H_{(1)}$, and 2.82 $\AA$ for the height, with angles of 105${^{\circ}}$ for ∠ $H_{(1)}$CH and 98${^{\circ}}$ for $H_{(1)} CH _{(1)}$.

• Bulletin of the Korean Chemical Society
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• v.25 no.9
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• pp.1314-1320
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• 2004

The adsorption and configuration of CO molecules adsorbed on W (110) and W (100) surfaces have been calculated by the atomic superposition and electron delocalization molecular orbital (ASED-MO) method. Referred to as the ASED-MO method, it has been used in the present study to calculate the geometries, binding energies, vibrational frequencies, orbital energies, reduced overlap population (ROP), and charges. From these results adsorption properties of ${\alpha}$-state and ${\beta}$-state were deduced. The calculated binding energies are in good agreement with the experimental result. On the W (110), the calculated average binding energies are 2.56 eV for the end-on configuration and 3.20 eV for the lying-down configuration. Calculated vibrational frequency is 1927 $cm^{-1}$ at a 1-fold site and 1161 $cm^{-1}$ at a long-bridge (2) site. These results are in reasonable agreement with experimental values. On the W(100) surface, calculated average binding energies of the end-on and the lying-down are 2.54 eV and 4.02 eV respectively. The differences for binding energy and configuration on the surfaces are explained on the basis of surface-atom coordination and atom-atom spacing. In the favored lyingdown CO configuration on the W(110) and W(100) surfaces, 4 ${\sigma}$ and 1 ${\pi}$ donation interactions, coupled with the familiar 5 ${\sigma}$ donation to the surfaces and back-donations to the CO 2 ${\pi}^{\ast}$ orbital, are responsible for adsorption to the surface.

• Bulletin of the Korean Chemical Society
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• v.19 no.7
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• pp.733-737
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• 1998

Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have compared adsorption properties of adsorbates on the Pt(Ill) surface with the Pt(lll)/γ-Al203 surface in the ethylene hydrogenation reaction. In two-layer thick model systems, the calculated activation energy of the hydrogenation by the surface platinum hydride is equal to the energy by the hydride over supported platinum/γ-alumina. The transition structure on platinum is very close to the structure on the supported platinum/γ-alumina surface. Hydrogenation by the surface hydride on platinum can take place easily because the activation energy is about 0.5 eV less than hydrogenation by ethylidene. On supported platinum/,y-alumina the activation energy of the hydride mechanism is about 0.61 eV less than that of ethylidene mechanism. In one-layer thick model systems, the activation energy of hydrogenation by ethylidene is about 0.13 eV less than the activation energy of hydride reaction. The calculated activation energy by the hydride over the supported platinum y-alumina is 0. 24 eV higher than the platinum surface. We have found from this result that the catalytic properties of one-layer thick model systems have been influenced by the support but the two-layer thick model systems have not been influenced by the support.

• Bulletin of the Korean Chemical Society
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• v.22 no.2
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• pp.154-158
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• 2001

The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH3 gases have been examined by ASED-MO calculations. We postulate that the gallium cul ster was formed with the evaporation of CH4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl galluim (MMG). During the injection of NH3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster. This suggests that the adhesion of the initial layer can be reinforced by the incorporation of nitrogen atom through the formation of large grain boundary GaN crystals at the early stage of GaN film growth.

• Animal Systematics, Evolution and Diversity
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• v.30 no.2
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• pp.144-150
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• 2014

Two species of hippolytid shrimps, Eualus kuratai Miyake and Hayashi, 1967 and Heptacarpus igarashii Hayashi and Chiba, 1989, were collected at a sea cucumber farm from the East Sea. These species are described and illustrated for the first time in Korea. Eualus kuratai is closely related to E. middendorffi; however, it lacks a dorsomedian spine on the fourth and fifth abdominal somites. Heptacarpus igarashii can be easily distinguished from other Korean Heptacarpus species due to its short rostrum that lacks ventral teeth on margin. This report extends the previously known ranges from Japan and Korea. In Korea, both genera, Eualus and Heptacarpus, have seven species according to the present report, respectively; moreover, hippolytid shrimps now consist of 31 species of nine genera.

• Animal Systematics, Evolution and Diversity
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• v.36 no.1
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• pp.35-40
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• 2020

From a result of surveys on the biodiversity monitoring for moths in Korea, six species of micro-moths that were never known from Korea are reported here for the first time from this country. They are: Udea pseudocrocealis(South, 1901) of the family Crambidae, which has been known as endemic to Japan; Epinotia albiguttata (Oku, 1974) of the family Tortricidae, which was known belonging to Hikagehamakia Oku, 1974; and four species of the family Gelechiidae: Protoparachronistis concolor Omelko, 1986 and P. discedens Omelko, 1986, which were described from Primorisk, Russian Far East; Thiotricha pancratiastis Meyrick, 1921, which is known from Isl. Jejudo, and Thiotricha sp. which is being described in a separate paper. Here we provide images of adults and genitalia for the unrecorded species with a brief diagnosis.

• Animal Systematics, Evolution and Diversity
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• v.36 no.2
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• pp.107-112
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• 2020

A new genus Parkiana Cho, gen. nov., belonging to Torodorinae of Lecithoceridae, is described from Madagascar, with two new species: P. matutinalis Cho & Agassiz, sp. nov. and P. andasibensis Cho & Agassiz, sp. nov. Although superficially similar to Thubdora Park, 2018, some of their morphological characters, such as wing venation, are unique and the species of the genus are grouped apart from Thubdora in a preliminary phylogenetic analysis based on COI barcode sequences. In addition to the specific descriptions, adults and genitalia for the two new species are illustrated.

• Animal Systematics, Evolution and Diversity
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• v.36 no.3
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• pp.193-201
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• 2020

Family Coleophoridae, commonly known as "casebearers", is one of the largest families of Gelechioidea (Lepidoptera), with more than 1,450 described species worldwide, but it has been poorly known in Korea, with only 32 known species of the genus Coleophora Hübner, 1822. Here we present Coleophora fasciella Koo & Baldizzone, sp. nov., a new species to science, and C. mayrella (Hübner, [1813]), an unrecorded species in Korea. Diagnostic characteristics with descriptions of the genitalia are provided with photos of adults, wing venations, and genitalia of both sexes for the species. Mitochondrial cytochrome c oxidase subunit I(COI) barcode sequences for the two species are also provided.