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Modelling encapsulation of acetylene molecules in carbon nanotubes

Journal Article


Abstract


  • Polyacetylene is a well-known conductive polymer and when doped its conductivity can be

    altered by up to 12 orders of magnitude. However, due to entropy effects a polyacetylene chain

    usually suffers from distortions and interchain couplings which lead to unpredictable changes in

    its conducting property. Encapsulating a polyacetylene chain into a carbon nanotube can

    resolve these issues. Furthermore, since the carbon nanotube itself possesses excellent electrical

    conductivity, the combination of the carbon nanotube and polyacetylene may give rise to a new

    material with superior transport behavior. In this paper, we model mathematically the molecular

    interaction between an acetylene molecule and a carbon nanotube in order to determine

    conditions at which configurations of the acetylene molecule are accepted into the carbon

    nanotube as well as its equilibrium configurations inside various sizes of carbon nanotubes. For

    special cases of the acetylene molecule lying on the tube axis, standing vertically with its center

    on the tube axis and staying far inside the tube, explicit analytical expressions for the interaction

    energy are obtained.

Publication Date


  • 2011

Citation


  • Tran-Duc, T. & Thamwattana, N. (2011). Modelling encapsulation of acetylene molecules in carbon nanotubes. Journal of Physics: Condensed Matter, 23 (22), 1-8.

Scopus Eid


  • 2-s2.0-79957797304

Ro Metadata Url


  • http://ro.uow.edu.au/infopapers/2626

Has Global Citation Frequency


Number Of Pages


  • 7

Start Page


  • 1

End Page


  • 8

Volume


  • 23

Issue


  • 22

Place Of Publication


  • United Kingdom

Abstract


  • Polyacetylene is a well-known conductive polymer and when doped its conductivity can be

    altered by up to 12 orders of magnitude. However, due to entropy effects a polyacetylene chain

    usually suffers from distortions and interchain couplings which lead to unpredictable changes in

    its conducting property. Encapsulating a polyacetylene chain into a carbon nanotube can

    resolve these issues. Furthermore, since the carbon nanotube itself possesses excellent electrical

    conductivity, the combination of the carbon nanotube and polyacetylene may give rise to a new

    material with superior transport behavior. In this paper, we model mathematically the molecular

    interaction between an acetylene molecule and a carbon nanotube in order to determine

    conditions at which configurations of the acetylene molecule are accepted into the carbon

    nanotube as well as its equilibrium configurations inside various sizes of carbon nanotubes. For

    special cases of the acetylene molecule lying on the tube axis, standing vertically with its center

    on the tube axis and staying far inside the tube, explicit analytical expressions for the interaction

    energy are obtained.

Publication Date


  • 2011

Citation


  • Tran-Duc, T. & Thamwattana, N. (2011). Modelling encapsulation of acetylene molecules in carbon nanotubes. Journal of Physics: Condensed Matter, 23 (22), 1-8.

Scopus Eid


  • 2-s2.0-79957797304

Ro Metadata Url


  • http://ro.uow.edu.au/infopapers/2626

Has Global Citation Frequency


Number Of Pages


  • 7

Start Page


  • 1

End Page


  • 8

Volume


  • 23

Issue


  • 22

Place Of Publication


  • United Kingdom