Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

Details Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

2008-03-24

arxiv.org/abs/0803.3623v1

Physics

Condensed Matter

Materials Science

10 pages, 4 figures

Scientific paper

10.1103/PhysRevB.77.205422

The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes as well as in a nanotube crystal. To analyze the interaction and determine the importance of morphology, we furthermore compare results of our ab initio calculations with a simple analytical result that we obtain for a pair of well-separated nanotubes. In contrast to traditional density functional theory calculations, the vdW-DF study predicts an intertube vdW bonding with a strength that is consistent with recent observations for the interlayer binding in graphitics. It also produce a nanotube wall-to-wall separation which is in very good agreement with experiments. Moreover, we find that the vdW-DF result for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DF. This observation suggests a framework for an efficient implementation of quantum-physical modeling of the CNT bundling in more general nanotube bundles, including nanotube yarn and rope structures.

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