Theoretical study of the electronic and molecular structures of boron and carbon penta-hepta-membered ring networks and ScBC clusters

Jo Takeuchi, Norihiko Takahashi, Kyozaburo Takeda

    研究成果: Article

    1 引用 (Scopus)

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    The present work reports the ab initio results of the electronic and molecular structures of the B and C penta-hepta- (5-7) membered ring (BC 5-7MR) network and ScBC clusters. The planarity of the BC 5-7MR network stage is realized when the empty π-bonding orbitals are fully filled by electrons. However, the interelectronic repulsion resulting from the simple electron injection destabilizes the BC stage energetically. The intercalated Sc atoms of the ScBC layered compound play an important electronic role in providing the planarity of the BC stage through the orbital mixings. The corresponding π-d and π-s hybridizations stabilize the π orbitals energetically and cause an electron transfer from the Sc atoms into the BC stage. The donated electrons fully fill the empty but stabilized π orbitals so as to maintain the planarity of the BC stage.

    元の言語English
    ページ(範囲)17123-17135
    ページ数13
    ジャーナルPhysical Review B - Condensed Matter and Materials Physics
    60
    発行部数24
    出版物ステータスPublished - 1999 12 15

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    Boron
    Molecular structure
    Electronic structure
    boron
    molecular structure
    Carbon
    electronic structure
    orbitals
    Electrons
    carbon
    rings
    Atoms
    Electron injection
    electrons
    atoms
    electron transfer
    injection
    causes
    electronics

    ASJC Scopus subject areas

    • Condensed Matter Physics

    これを引用

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