title: Improved description of soft layered materials with van der Waals density functional theory.
abstract: The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimeš et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.
authors.affiliation: Thomas Young Centre, London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK.
authors.forename: Gabriella
authors.initials: G
authors.lastname: Graziano
authors.forename: Jiří
authors.initials: J
authors.lastname: Klimeš
authors.forename: Felix
authors.initials: F
authors.lastname: Fernandez-Alonso
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides
mesh_terms: D000042:Absorption; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; C017282:boron nitride; D006108:Graphite