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

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