Electronic properties of carbon sheets and nanoribbons based on acepentalene-like building blocks

Luís Eduardo Leite Macêdo, Aaron Kleger, Vincent Meunier, Eduardo Costa Girão

Research output: Contribution to journalArticlepeer-review


Two-dimensional allotropes of carbon are the subject of intense research in an effort to fine tune nanocarbon's physical properties for their insertion into operational nanoscale devices. C57 and C65 lattices are examples of such proposed networks. They are hypothetically formed by the concatenation of acepentalene blocks and are shown to display a metallic behavior. Here, we use density functional theory to investigate the electronic properties of ribbons whose lattices are composed of these two 2D nanocarbons. These systems share the common feature with their parent structures of displaying a metallic behavior. However, they are also found to host spin-polarized states, thereby offering opportunities for their applications in spintronics. Furthermore, one of the 2D parent structures is found to also allow a non-trivial spin distribution, as well as corrugated phases, which was not previously reported for this system. Finally, the structural and electronic properties calculated for the C57 and C65 systems are rationalized in terms of a resonance model.

Original languageEnglish (US)
Article number111520
JournalComputational Materials Science
StatePublished - Aug 2022

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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