Interwall interaction and elastic properties of carbon nanotubes

Heggie, Malcolm I, Bichoutskaia, Elena, Popov, Audrey M and Lozovik, Yurii E (2006) Interwall interaction and elastic properties of carbon nanotubes. Physical Review B, 73 (4). pp. 1-9. ISSN 1098-0121

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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.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Malcolm Heggie
Date Deposited: 06 Feb 2012 20:05
Last Modified: 22 May 2012 13:54
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