Neutron Compton Scattering of Soft Layered Materials

DOI

Although graphite and hexagonal boron nitride lie at the heart of many technological applications, their accurate theoretical description using density-functional-theory-based first principles methodologies is still missing. Our recent calculations using vdW functionals appear to provide a satisfactory description of both graphite and hexagonal boron nitride yet, contrary to naive expectation, they predict very similar inter and intralayer binding energies for these two materials. To test these predictions, we request beam time on VESUVIO to perform neutron Compton scattering experiments. These data will provide robust benchmarks to assess the suitability of these new vdW functionals to describe soft layered materials. In addition, measurements on boron nitride will serve to assess current capabilities to perform mass-selective neutron spectroscopy in the intermediate range 10-20 amu.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24091194
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24091194
Provenance
Creator Professor Felix Fernandez-Alonso; Dr Andrew Seel; Ms Gabriella Graziano; Dr Angelos Michaelides; Dr Matthew Krzystyniak; Dr Selena Richards
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 2013-09-17T23:00:00Z
Temporal Coverage End 2013-10-08T23:00:00Z