Carbon-nanotube geometries as optimal configurations

E. Mainini, Hideki 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

Fingerprint

Carbon Nanotubes
Nanotubes
Carbon nanotubes
Carbon
carbon nanotubes
geometry
Molecular mechanics
Configuration
Geometry
configurations
topology
mechanics
energy
Molecular Mechanics
Zigzag
perturbation
Topology
Energy
Minimizer
Small Perturbations

All Science Journal Classification (ASJC) codes

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

Cite this

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

Carbon-nanotube geometries as optimal configurations. / Mainini, E.; Murakawa, Hideki; Piovano, P.; Stefanelli, U.

In: Multiscale Modeling and Simulation, Vol. 15, No. 4, 01.01.2017, p. 1448-1471.

Research output: Contribution to journalArticle

Mainini, E, Murakawa, H, Piovano, P & Stefanelli, U 2017, 'Carbon-nanotube geometries as optimal configurations', Multiscale Modeling and Simulation, vol. 15, no. 4, pp. 1448-1471. https://doi.org/10.1137/16M1087862
Mainini E, Murakawa H, Piovano P, Stefanelli U. Carbon-nanotube geometries as optimal configurations. Multiscale Modeling and Simulation. 2017 Jan 1;15(4):1448-1471. https://doi.org/10.1137/16M1087862
Mainini, E. ; Murakawa, Hideki ; Piovano, P. ; Stefanelli, U. / Carbon-nanotube geometries as optimal configurations. In: Multiscale Modeling and Simulation. 2017 ; Vol. 15, No. 4. pp. 1448-1471.
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