2008/03/24 by Jesper Kleis, Elsebeth Schroder, Elsebeth Schröder +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Atomic physics #Binding energy #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #Carbon nanotube #Chemical physics #Chemistry #Computational chemistry #Crystal (programming language) #Density functional theory #Graphene research and applications #Materials science #Molecular physics #Molecule #Nanotechnology #Nanotube #Physics #Quantum mechanics #cond-mat.mtrl-sci #van der Waals force
paper · pdf · doi:10.1103/physrevb.77.205422
10 pages, 4 figures
arxiv created 2008/03/24 · openalex publication_date 2008/05/15 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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) [M. Dion et al., 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 further compare results of our ab initio calculations to 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 produces 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 carbon nanotube bundling in more general nanotube bundles, including nanotube yarn and rope structures.