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Interwall interaction and elastic properties of carbon nanotubes

journal contribution
posted on 2023-06-08, 04:55 authored by Malcolm I Heggie, Elena Bichoutskaia, Audrey M Popov, Yurii E Lozovik
The physical properties of a wide range of nonchiral single-walled carbon nanotubes (SWNT) and double-walled carbon nanotubes (DWNT) with nonchiral commensurate walls are studied. Equilibrium structures of SWNT and DWNT, as well as the interwall interaction energies of DWNT, are computed using a local density approximation within density functional theory with periodic boundary conditions and Gaussian-type orbitals. Based on ab initio structural characteristics, elastic properties of SWNT and DWNT are calculated. Relative motion of the walls of DWNT with different radii and chiralities is explored using ab initio results for the interwall interaction energies. Relative positions of nonchiral commensurate walls of DWNT which correspond to extrema of the interwall interaction energy are derived. For DWNT with incompatible rotational symmetries of the walls, the possibility of orientational melting is predicted. Ab initio values of barriers to relative rotation and sliding of the walls of DWNT are used to calculate threshold forces. For nonreversible telescopic extension of the walls, maximum overlap of the walls for which threshold forces are greater than capillary forces is estimated. A method for selecting pairs of nonchiral commensurate walls in multiwalled carbon nanotubes (MWNT) is proposed.

History

Publication status

  • Published

Journal

Physical Review B

ISSN

1098-0121

Publisher

American Physical Society

Issue

4

Volume

73

Page range

1-9

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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