Carbon Nanotube with Square Cross-section: An Ab Initio Investigation

Details Carbon Nanotube with Square Cross-section: An Ab Initio Investigation Carbon Nanotube with Square Cross-section: An Ab Initio Investigation

2010-10-04

arxiv.org/abs/1010.0699v1

Autreto PAS, Legoas SB, Flores MZS, Galvao DS, J.Chem.Phys. 133, 124513 (2010)

Physics

Chemical Physics

4 pages

Scientific paper

10.1063/1.348323

Recently, Lagos et al. (Nature Nanotechnology 4, 149 (2009)) reported the discovery of the smallest possible silver square cross-section nanotube. A natural question is whether similar carbon nanotubes can exist. In this work we report ab initio results for the structural, stability and electronic properties for such hypothetical structures. Our results show that stable (or at least metastable) structures are possible with metallic properties. They also show that these structures can be obtained by a direct interconversion from SWNT(2,2). Large finite cubane-like oligomers, topologically related to these new tubes were also investigated.

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