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

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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.

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

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Publication details

The article was received on 19 Jul 2018, accepted on 24 Aug 2018 and first published on 28 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP04566F
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Ground-state molecular and electronic structures of group-IV nanoribbons, nanorings and nanotubes

    Y. Matsunaga and K. Takeda, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04566F

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