Anisotropic Displacement Parameters and Diffuse Scattering in Graphite

DOI

The accurate description of van-der-Waals forces within DFT is currently one of the most active areas of research in computational physics and chemistry. In the case of soft layered materials such as graphite or boron nitride, it is well known that the local-density and generalised-gradient approximations fail to provide a satisfactory description of interlayer binding. We have explored the performance of recently developed opt-vdW functionals and find a very promising agreement with higher-level theory and available experimental data. Profiting from the availability of mm-sized graphite single crystals, we request beamtime on SXD to study anisotropic displacement parameters and diffuse scatering in graphite. Comparison with first-principles calculations will provide a stringent benchmark to assess the suitability of these new vdW functionals in the description of soft layered materials.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24088961
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24088961
Provenance
Creator Dr Matthias Gutmann; Professor Felix Fernandez-Alonso; Ms Gabriella Graziano; Dr Angelos Michaelides; Mr Giuseppe Paterno
Publisher ISIS Neutron and Muon Source
Publication Year 2016
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2012-06-08T15:21:50Z
Temporal Coverage End 2013-03-15T08:20:24Z