Ground-state molecular and electronic structures of group-IV nanoribbons, nanorings and nanotubes

You Key Matsunaga, Kyozaburo Takeda

    Research output: Contribution to journalArticle

    Abstract

    Based on ab initio molecular orbital (MO) theory and first-principles band calculations, we systematically study the ground-state molecular and electronic structures of group-IV nanoribbons (NRBs), nanorings (NRGs) and nanotubes (NTBs) by substituting the honeycomb skeletal atoms with C, Si or Ge atoms. We then explore the energetics in the ground-state singlet-triplet (ST) crossover, particularly focusing on the configuration hybridization by electron correlation.

    Original languageEnglish
    Pages (from-to)24353-24368
    Number of pages16
    JournalPhysical Chemistry Chemical Physics
    Volume20
    Issue number37
    DOIs
    Publication statusPublished - 2018 Jan 1

    Fingerprint

    Nanorings
    Carbon Nanotubes
    Nanotubes
    Ground state
    Molecular structure
    Electronic structure
    nanotubes
    molecular structure
    electronic structure
    Electron correlations
    Atoms
    ground state
    Molecular orbitals
    atoms
    crossovers
    molecular orbitals
    configurations
    electrons

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Ground-state molecular and electronic structures of group-IV nanoribbons, nanorings and nanotubes. / Matsunaga, You Key; Takeda, Kyozaburo.

    In: Physical Chemistry Chemical Physics, Vol. 20, No. 37, 01.01.2018, p. 24353-24368.

    Research output: Contribution to journalArticle

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