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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
