Emergent hierarchy in localized states of organic quantum chains
Abstract
, 5895]. Structural stability was first assessed through molecular dynamics relaxation combined with density functional theory (DFT). The optimized coordinates are then used in a tight-binding model with exponentially decaying hopping parameterization, which reproduces the DFT results with high accuracy. Our calculations reveal a robust and nearly constant energy gap across several OQC configurations, in agreement with experimental data. We also identify emergent hierarchical states, characterized by distinct localization behaviors within sets of localized bands. Finally, we analyze different transport responses in scenarios involving the one-dimensional OQC coupled to carbon corrals, as observed in the experimental data, highlighting their potential as promising systems for application in carbon nanodevices.
Fields of Study & Subjects
History and advancements in chemistry
Publication details
- Journal / source
- Nanoscale
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 18
- Issue
- 21
- Pages
- 11391–11400
- Publication date
- 1 January 2026
- Language
- EN