Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 33, Issue 1-3, Pages 192-199Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2004.12.036
Keywords
nanotubes; polymers; van der Waals interactions; density functional theory
Categories
Ask authors/readers for more resources
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. (c) 2004 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available