Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

We investigate the radial collapse of carbon nanotubes bundles using the density-functional based tight-binding method for a large number of chiralities in the small diameter range. We find that for tubes larger than about 0.6nm the collapse pressure fits a d-3 law, but with collapse pressures consi...

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Bibliographic Details
Published in:Carbon (New York) 2014-04, Vol.69, p.355-360
Main Authors: Cerqueira, Tiago F.T., Botti, Silvana, San-Miguel, Alfonso, Marques, Miguel A.L.
Format: Article
Language:English
Subjects:
Bundles
Carbon
Carbon nanotubes
Chemical Sciences
Chirality
Collapse
Cross-disciplinary physics: materials science
rheology
Engineering Sciences
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Hydrostatic pressure
Materials science
Nanoscale materials and structures: fabrication and characterization
Nanotubes
Physics
Specific materials
Tubes
Unit cell
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Summary:We investigate the radial collapse of carbon nanotubes bundles using the density-functional based tight-binding method for a large number of chiralities in the small diameter range. We find that for tubes larger than about 0.6nm the collapse pressure fits a d-3 law, but with collapse pressures considerably larger than previous estimates based on classical potentials. Furthermore, we show that the effect of chirality on the collapse pressure is small, and that previous reports of large chiral effects are probably due to the use of too small unit cells. Our results are in good agreement with available experimental data, and provide a better understanding of the process of collapse of nanotubes under pressure.
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2013.12.036