• Title/Summary/Keyword: ASED - MO

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Validation of Parkiana Cho, 2020 and Its Two Species, from Andasibe, Madagascar (Lepidoptera: Lecithoceridae)

  • Cho, Soowon;Koo, Jun-Mo;Agassiz, David J.L.
    • Animal Systematics, Evolution and Diversity
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    • v.36 no.3
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    • pp.274-275
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    • 2020
  • Recently, the new genus Parkiana (Lecithoceridae) and its two new species, Parkiana matutinalis and Parkiana andasibensis, were described by the authors from Andasibe, Madagascar. Although the morphological descriptions and figures fully characterized the new genus with two new species in that paper, the journal issue in which the description appeared was published online-only, and the ZooBank LSID, required for validation of new names in electronic-only publications, was not included. Therefore, the present note serves to validate the names of the new genus and species, Parkiana, Parkiana matutinalis and Parkiana andasibensis, by fulfilling Code conditions for nomenclatural availability.

Theoretical Study of the Cobalt Substituting Site in the Framework of $AlPO_{4}-5$ Molecular Sieves

  • Sang Joon Choe;Dong Ho Park;Do Sung Huh
    • Bulletin of the Korean Chemical Society
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    • v.14 no.1
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    • pp.55-58
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    • 1993
  • In order to determine the cobalt substituting site in $AlPO_4-5$ framework, ASED-MO theory has been used. The substitution of cobalt for aluminum is energetically more favorable than that for phasphorous. The stabilized energy of the former is 51 eV lower than that of the latter. The calculated net charge was +1.27 for Al, +0.85 for P, and +1.56 for Co, respectively. The valence electron population (VEP), reduced overlap population (ROP) and net charge for the charged cluster models were compared for $AlPO_4-5$ and $CoAlPO_4-5$ systems. Then, twe find that the covalency of P-O bond was greater than that of Al-O bond.

Molecular Orbital Studies of Bonding Characters of Al-N, Al-C, and N-C Bonds in Organometallic Precursors to AIN Thin Films

  • 이기학;박성수;이한명;박수진;박항수;이윤섭;김윤수;김세훈;조찬균;은희만
    • Bulletin of the Korean Chemical Society
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    • v.19 no.12
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    • pp.1314-1319
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    • 1998
  • Electronic structures and properties of the organometallic precursors [Me2AlNHR]2 (R =Me, iPr, and tBu) have been calculated by the semiempirical (ASED-MO, MNDO, AM1 and PM3) methods. Optimized structures obtained from the MNDO, AM1, and PM3 calculations indicate that the N-C bond lengths are considerably affected by the change of the R groups bonded to nitrogen, but the bond lengths of the Al-N and Al-C bonds are little affected. This result is useful in explaining the experimental results for the elimination of the R groups bonded to nitrogen, and could serve as a guide in designing an optimum precursor for the AlN thin film formation.

Molecular Orbital Study of Binding at the Pt(111)/${\gamma}-Al_2O_3$(111) Interface (Pt(111)/${\gamma}-Al_2O_3$(111) 계면간 결합에 관한 분자 궤도론적 연구)

  • Choe, Sang Joon;Park, Sang Moon;Park, Dong Ho;Huh, Do Sung
    • Journal of the Korean Chemical Society
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    • v.40 no.4
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    • pp.264-272
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    • 1996
  • Cluster models of the Υ-Al2O3(111) and the Pt(111) surfaces have been used in an atom superposition and electron delocalization molecular orbital study of interfacial bond strengths between them. The reduced extents for Al3+ are due to the ratio of oxygen to aluminum atoms. The greater the reduced extent for Al3+ is, the stronger the binding energy is to Pt atoms in a cluster. The oxygen-covered surfaces of Υ-Al2O3(111) are shown to bind more weakly to Pt atoms, while the binding to the oxygen-covered surface formed under oxidizing conditions of Pt atoms is strong. The interfacial bond of platinum-alumina may be possible by a charge-transfer mechanism from the platinum surface to the partially empty O-2p band and Al3+ dangling surface orbital.

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