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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 LozovikThe 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 BISSN
1098-0121Publisher
American Physical SocietyExternal DOI
Issue
4Volume
73Page range
1-9Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes