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

Abstract

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.

arXiv comment10 pages, 4 figures

References in corpus (19)

• Van der Waals Density Functional for General Geometries
• Elastic Properties of Carbon Nanotubes and Nanoropes
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Ab-initio structural, elastic, and vibrational properties of carbon nanotubes
• Van der Waals Density Functional for Layered Structures
• Van der Waals Energies in Density Functional Theory
• Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
• Nonuniversality of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
• Asymptotics of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
• Size Effects in Carbon Nanotubes
• First-Principle Description of Correlation Effects in Layered Materials
• Potassium intercalation in graphite: A van der Waals density-functional study
• Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations
• Tractable non-local correlation density functionals for flat surfaces and slabs
• Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
• Unified Treatment of Asymptotic van der Waals Forces
• Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
• Metal Surface Energy: Persistent Cancellation of Short-Range Correlation Effects beyond the Random-Phase Approximation

Cited by in corpus (20)

• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• van der Waals forces in density functional theory: The vdW-DF method
• Next-generation non-local van der Waals density functional
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Interpretation of van der Waals density functionals
• van der Waals density functional calculations of binding in molecular crystals
• Stacking and band structure of van der Waals bonded graphane multilayers
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Desorption of n-alkanes from graphene: a van der Waals density functional study
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• Energy scaling law for nanostructured materials
• Nanotube bundles and tube-tube orientation: A van der Waals Density Functional Study
• Density-functional theory of nonequilibrium tunneling
• A Harris-type van der Waals density functional scheme