Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

Abstract

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401 (2004)] and with a pseudopotential-planewave scheme. The vdW-DF with its account for the long-ranged van der Waals interactions gives not only a stabilized crystal structure but also values of the calculated lattice parameters and elastic constants in quite good agreement with experimental data, giving promise for successful application to a wider range of polymers.

4 pages, 3 figures

References in corpus (1)

• Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Cited by in corpus (6)

• Potassium intercalation in graphite: A van der Waals density-functional study
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Influence of van der Waals forces on the adsorption structure of benzene on silicon
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
• Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material
• Density-functional theory of nonequilibrium tunneling