Tight-binding calculation files of modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules

DOI

The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules." In a family of nanographene called phenalenyl-tessellation molecules (PTMs), two types of zero modes appear: one is uniformly extended over the entire molecule and the other is localized around vacancies. Therefore, it is expected that energy bands reflecting the properties of these two types of zero modes will appear in a honeycomb PTM (H-PTM). In this study, we show that modulated energy gap and the Fermi velocity of Dirac bands appear in H-PTMs and that the effective two-site model has positive integer hopping ratios based on the uniformly extended zero mode and the number of connections between PTMs. Furthermore, we find that the localized zero modes around vacancies can coexist with the modulated Dirac bands. The tight-binding calculations confirm that modulated Dirac bands with integer hopping ratios and coexisting localized zero modes that are consistent with analytical solutions for H-PTMs.

Identifier
DOI https://doi.org/10.24435/materialscloud:3f-cy
Related Identifier https://doi.org/10.1103/w97p-v75v
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:kr-68
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2696
Provenance
Creator Morishita, Naoki; Komatsu, Kenshin; Kitatani, Motoharu; Kusakabe, Koichi
Publisher Materials Cloud
Contributor Morishita, Naoki
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/plain; application/zip; text/markdown
Discipline Materials Science and Engineering