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

    ASJC Scopus subject areas

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

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