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

You Key Matsunaga; Kyozaburo Takeda

doi:10.1039/C8CP04566F

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.

Original language	English
Pages (from-to)	24353-24368
Number of pages	16
Journal	Physical Chemistry Chemical Physics
Volume	20
Issue number	37
DOIs	https://doi.org/10.1039/C8CP04566F
Publication status	Published - 2018 Jan 1

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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

Abstract

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