ISIS Neutron and Muon Source Data Journal

Structure of deuterated fullerides

Abstract: Hydrogen stands out as a promising alternative to fossil fuels, being able to yield clean energy when combined with oxygen, with an efficiency that is about three times higher than Diesel. Alkali cluster intercalated fullerides have recently shown promising performances as hydrogen storage materials, being able to reversible absorb hydrogen with the formation of hydrogenated fullerene. During the hydrogenation process, the lattice undergoes an anomalous expansion, due to the chemical absorption of hydrogen atoms on the C60 external surface. At the end of the process, although a high overall symmetry is mantained for the cell (bcc or fcc), the C60 molecular geometry is far from the initial icosahedral symmetry and still unknown. With this proposal, we seek to investigate the hydrogenated fullerene molecule as well as testing the new RMCProfile (v7) software.

Principal Investigator: Dr Mattia Gaboardi
Experimenter: Professor Felix Fernandez-Alonso
Experimenter: Dr Wojciech Slawinski
Local Contact: Dr Helen Playford
Experimenter: Miss Marta Gioventu

DOI: 10.5286/ISIS.E.RB1800020

ISIS Experiment Number: RB1800020

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Mattia Gaboardi et al; (2017): Structure of deuterated fullerides, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1800020

Data is released under the CC-BY-4.0 license.