van der Waals interaction of parallel polymers and nanotubes

Details van der Waals interaction of parallel polymers and nanotubes van der Waals interaction of parallel polymers and nanotubes

2004-07-05

arxiv.org/abs/cond-mat/0407107v1

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.

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