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Single wall bamboo shaped carbon nanotube: A molecular dynamics and electronic study

Malcıoğlu, Osman Barış
Tasci, E
Erkoc, S
Thermal stability and molecular electronic properties of a single walled, bamboo shaped carbon nanotube has been investigated. Molecular dynamics method is applied to investigate thermal stability, and electronic properties are calculated at the Extended Huckel level. Although bamboo shaped carbon nanotubes observed in experimental literature are multi-walled, it is shown that the suggested structural model in this work, which is single-walled, is also both thermodynamically and energetically stable. Bamboo shape of the model investigated is due to periodical coronene-like spacers. The resultant structure is compartmented, having geometrical aberrations in the vicinity of spacers. There is no degradation in the average coordination number. The geometrical aberrations in the vicinity of spacers is due to curvature induced by the pentagons of the resultant geometry.