2007/04/01 by Eleni Ziambaras, Jesper Kleis, Elsebeth Schroder +2
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Adsorption #Advancements in Battery Materials #Atomic physics #Binding energy #Chemical physics #Chemistry #Computational chemistry #Crystal (programming language) #Crystallography #Density functional theory #Graphene research and applications #Graphite #Graphite, nuclear technology, radiation studies #Inorganic chemistry #Interaction energy #Intercalation (chemistry) #Materials science #Molecule #Organic chemistry #Physical chemistry #Physics #Potassium #Thermodynamics #cond-mat.mtrl-sci #cond-mat.soft #van der Waals force
paper · pdf · doi:10.1103/physrevb.76.155425
10 pages, 5 figures
arxiv created 2007/04/01 · openalex publication_date 2007/10/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 [M. Dion et al., 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 subsurface potassium absorption energies are reported. The vdW-DF description, compared with the traditional semilocal approach, is found to weakly soften the elastic response.