Ground-state molecular and electronic structures of group-IV nanoribbons, nanorings and nanotubes
Literature Information
Kyozaburo Takeda
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.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![(2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure (2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure](https://static.chemtradehub.com/structs/54-/54-28-4-155c.webp)
![[4-(Hydroxymethyl)phenyl]acetic acid structure [4-(Hydroxymethyl)phenyl]acetic acid structure](https://static.chemtradehub.com/structs/734/73401-74-8-5a54.webp)


