Van der Waals Interactions of Parallel and Concentric Nanotubes
Journal article, 2003

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the carbon-nanostructure materials behavior. While standard implementations of DFT can describe the strong chemical binding within an isolated, single-walled carbon nanotube, a new and extended DFT implementation is needed to describe the binding between nanotubes. We here provide the first steps to such an extension for parallel and concentric nanotubes through an electron-density based description of the materials coupling to the electrodynamical field. We thus find a consistent description of the (fully screened) van der Waals interactions that bind the nanotubes across the low-electron-density voids between the nanotubes, in bundles and as multiwalled tubes.


Elsebeth Schröder

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics

Materials Science and Engineering C

Vol. 23 721-

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Subject Categories

Condensed Matter Physics

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