2003/05/19 by Elsebeth Schroder, Elsebeth Schröder, Per Hyldgaard · 2 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Carbon nanobud #Carbon nanotube #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Foundation (evidence) #Graphene research and applications #Materials science #Mechanical and Optical Resonators #Molecular Junctions and Nanostructures #Molecule #Nanostructure #Nanotechnology #Nanotube #Non-covalent interactions #Optical properties of carbon nanotubes #Organic chemistry #Physics #Quantum mechanics #Van der Waals radius #Van der Waals strain #Van der Waals surface #cond-mat.mtrl-sci #cond-mat.soft #van der Waals force
paper · pdf · doi:10.1016/s0039-6028(03)00238-3
published in Surface Science 532-535, 880-885 (Elsevier BV) · 6 pages, 4 figures (5 figure files)
openalex publication_date 2003/05/19 · arxiv created 2003/07/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/02
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.