Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2007-04-01
Physics
Condensed Matter
Soft Condensed Matter
10 pages, 5 figures
Scientific paper
10.1103/PhysRevB.76.155425
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However, to investigate the intercalate formation energy from pure potassium atoms and graphite requires use of a description of the graphite interlayer binding and thus a consistent account of the nonlocal dispersive interactions. This is included seamlessly with ordinary DFT by a van der Waals density functional (vdW-DF) approach [Phys. Rev. Lett. 92, 246401 (2004)]. The use of the vdW-DF is found to stabilize the graphite crystal, with crystal parameters in fair agreement with experiments. For graphite and potassium-intercalated graphite structural parameters such as binding separation, layer binding energy, formation energy, and bulk modulus are reported. Also the adsorption and sub-surface potassium absorption energies are reported. The vdW-DF description, compared with the traditional semilocal approach, is found to weakly soften the elastic response.
Hyldgaard Per
Kleis Jesper
Schroder Elsebeth
Ziambaras Eleni
No associations
LandOfFree
Potassium intercalation in graphite: A van der Waals density-functional study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Potassium intercalation in graphite: A van der Waals density-functional study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Potassium intercalation in graphite: A van der Waals density-functional study will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-491134