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First principles modelling of scroll-to-nanotube defect: Screw-type dislocation

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posted on 2023-06-07, 23:51 authored by I Suarez-Martinez, G Savini, M I Heggie
Carbon nanotubes present interesting potential applications especially in nanoelectronics. Their electrical properties are known to be a function of their chirality. It happens that 1/3 of CNs are metallic and 2/3 are semiconductors. Narrow nanotubes are expected to be wide-band gap semiconductors. Several experimental results have shown that the thickness of a multi-wall nanotube along the axis can change, while the interlayer spacing remains fairly constant. These observations suggest the coexistence in the same tube of a scroll structure and a multi-wall nested tube. We explain this defect as a screw dislocation which by gliding transforms between these two forms. In this paper, we present a density functional theory study of the structure and energetics of screw dislocations in AA and ABC graphite, and we discuss their role in the scroll-to-nanotube transformation in multi-wall nanotubes.

History

Publication status

  • Published

ISSN

02555476

Issue

PART 2

Volume

527-52

Page range

1583-1586

Presentation Type

  • paper

Event name

International Conference on Silicon Carbide and Related Materials 2005, (ICSCRM 2005);

Event location

Pittsburgh, PA; 18 September 2005 through 23 September 2005; Code 70892

Event type

conference

ISBN

978-087849425-5

Department affiliated with

  • Chemistry Publications

Notes

Materials Science Forum

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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