Carbon nanotube structures: molecular dynamics simulation at realistic limit

Maria Huhtala, Antti Kuronen, Kimmo Kaski

    Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

    51 Sitaatiot (Scopus)


    Single walled carbon nanotubes as all-carbon molecules of tubular form exemplify modern nanometre scale material structures, where the number of atoms range from less than a million up to few millions. Such system are quite ideal for computational studies like Molecular Dynamics simulations because the studies can be done at the realistic limit, rendering them in a way predictive. This point of view we try to explore through simulations of novel ring-like carbon nanotubes, observed experimentally. Whether these structures are toroidal or coiled is under debate. To this question we seek insight by studying the structure, the minimum energy configuration, and the thermal stability of large toroidal nanotubes of (n, n)- and (n, 0)-helicity using large scale Molecular Dynamics simulations based on the interaction potential by Brenner. The system sizes of the studied tori range one and half orders of magnitude, in diameter from about 22 nm up to 700 nm, where the latter corresponds to the sizes of experimentally observed ring-like structures. Our simulations indicate that the toroidal form influences strongly the structure of the tubes for small tori while for the larger tori the structural changes are extremely small. We also find that there exists a critical tube radius dependent buckling radius at which the torus buckles. This was also found to be helicity dependent. (C) 2002 Elsevier Science B.V. All rights reserved.
    ArtikkeliPII S0010-4655(02)00432-0
    JulkaisuComputer Physics Communications
    DOI - pysyväislinkit
    TilaJulkaistu - 2002
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä


    • carbon nanotube
    • molecular dynamics
    • torus


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