Carbon-nanotube geometries as optimal configurations

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

    Research output: Contribution to journalArticlepeer-review

    9 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 - 2017

    All Science Journal Classification (ASJC) codes

    • General Chemistry
    • Modelling and Simulation
    • Ecological Modelling
    • General Physics and Astronomy
    • Computer Science Applications

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