Carbon-nanotube geometries as optimal configurations

E. Mainini, H. Murakawa, P. Piovano, U. Stefanelli

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The fine geometry of carbon nanotubes is investigated from the viewpoint of molecular mechanics. Actual nanotube configurations are characterized as locally minimizers of a given configurational energy, including both two- and three-body contributions. By focusing on so-called zigzag and armchair topologies, we prove that the configurational energy is strictly minimized within specific, one-parameter families of periodic configurations. Such optimal configurations are checked to be stable with respect to a large class of small nonperiodic perturbations and do not coincide with classical rolled-up nor polyhedral geometries.

Original languageEnglish
Pages (from-to)1448-1471
Number of pages24
JournalMultiscale Modeling and Simulation
Volume15
Issue number4
DOIs
Publication statusPublished - Jan 1 2017

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Modelling and Simulation
  • Ecological Modelling
  • Physics and Astronomy(all)
  • Computer Science Applications

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    Mainini, E., Murakawa, H., Piovano, P., & Stefanelli, U. (2017). Carbon-nanotube geometries as optimal configurations. Multiscale Modeling and Simulation, 15(4), 1448-1471. https://doi.org/10.1137/16M1087862