2004/07/05 by Jesper Kleis, Per Hyldgaard, Kleis, Jesper +4
Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Chemical and Physical Properties of Materials #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nanotechnology research and applications #Soft Condensed Matter (cond-mat.soft) #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0407107
8 pages, 2 figures (2 eps figure files)
arxiv created 2004/07/05 · openalex publication_date 2004/07/05 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We study the mutual interactions of simple, parallel polymers and nanotubes, and develop a scheme to include the van der Waals interactions in the framework of density functional theory (DFT) for these molecules at intermediate to long-range separations. We primarily focus on the polymers polyethylene, isotactic polypropylene, and isotactic polyvinylchloride, but our approach applies more generally to all simple polymers and nanotubes. From first-principle DFT calculations we extract the electron density of the polymers and their static electric response. We derive explicit expressions for the van der Waals interaction energy under simple symmetry assumptions.