Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2004-07-05
Physics
Condensed Matter
Soft Condensed Matter
8 pages, 2 figures (2 eps figure files)
Scientific paper
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.
Hyldgaard Per
Kleis Jesper
Schroder Elsebeth
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