Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Generalized method for constructing the atomic coordinates of nanotube caps

    Access Status
    Fulltext not available
    Authors
    Robinson, M.
    Suarez-Martinez, Irene
    Marks, Nigel
    Date
    2013
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Robinson, M. and Suarez-Martinez, I. and Marks, N.A. 2013. Generalized method for constructing the atomic coordinates of nanotube caps. Physical Review B. 87 (15): pp. 155430-1-155430-8.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.87.155430
    ISSN
    10980121
    URI
    http://hdl.handle.net/20.500.11937/20594
    Collection
    • Curtin Research Publications
    Abstract

    A practical numerical method for the rapid construction of nanotube caps is proposed. Founded upon the notion of lattice duality, the algorithm considers the face dual representation of a given nanotube which is used to solve an energy minimization problem analogous to The Thomson Problem. Not only does this produce caps for nanotubes of arbitrary chirality, but the caps generated will be physically sensible and in most cases the lowest energy structure. To demonstrate the applicability of the technique, caps of the (5,5) and the (10,0) nanotubes are investigated by means of density-functional tight binding (DFTB). The calculation of cap energies highlights the ability of the algorithm to produce lowest energy caps. Due to the preferential construction of spherical caps, the technique is particularly well suited for the construction of capped multiwall nanotubes (MWNTs). To validate this proposal and the overall robustness of the algorithm, a MWNT is constructed containing the chiralities (9,2)@(15,6)@(16,16). The algorithm presented paves the way for future computational investigations into the physics and chemistry of capped nanotubes.

    Related items

    Showing items related by title, author, creator and subject.

    • Enhanced photoeletrocatalytic reduction dechlorinations of PCP by Ru-Pd BQDs anchored Titania NAEs composites with double Schottky junctions: First-principles evidence and experimental verifications
      Fan, S.; Li, X.; Tan, J.; Zeng, L.; Yin, Z.; Tade, Moses; Liu, Shaomin (2018)
      Novel palladium (Pd) and ruthenium (Ru) Bimetal Quantum Dots (BQDs) co-anchored on Titania nanotube arrays electrodes (NAEs) bearing double Schottky junctions with superior photoelectrochemical conversions and ...
    • Serpentine polymorphism: A quantitative insight from first-principles calculations
      Demichelis, Raffaella; De La Pierre, Marco; Mookherjee, M.; Zicovich-Wilson, C.; Orlando, R. (2016)
      Single-walled chrysotile nanotubes [...] of increasing size (up to 5004 atoms per unit cell, corresponding to a radius of 205 Å) have been modelled at the Density Functional level of theory. For the first time, it is ...
    • Cryogenic Separation of Hydrogen Isotopes in Single-Walled Carbon and Boron-Nitride Nanotubes: Insight into the Mechanism of Equilibrium Quantum Sieving in Quasi-One-Dimensional Pores
      Kowalczyk, Piotr; Gauden, P.; Terzyk, A. (2008)
      Quasi-one-dimensional cylindrical pores of single-walled boron nitride and carbon nanotubes efficiently differentiate adsorbed hydrogen isotopes at 33 K. Extensive path integral Monte Carlo simulations revealed that the ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.