In the framework of the density functional theory, we study the energetics and geometry of three-dimensional solids made of single-shell carbon nanotubes. Amongst the investigated forms, a hexagonal packing with an interdistance of 3.14 Â between the tubes is found to be the most stable. We find that the matching of atomic positions between nearest-neighbour tubules is an important contribution to the intertubule cohesive energy, and we explore the consequences of this fact on packing of non-hexagonal tubules. The ab initio calculation of the electronic properties of our most stable hexagonal packing reveals that the zero-gap feature of the isolated tubule could eventually be conserved in solid-state environment. © 1995 IOP Publishing Ltd.
CITATION STYLE
Charlier, J. C., Gonze, X., & Michenaud, J. P. (1995). First-principles study of carbon nanotube solid-state packings. EPL, 29(1), 43–48. https://doi.org/10.1209/0295-5075/29/1/008
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