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Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
Chemical Physics, Volume: 579, Start page: 112200
Swansea University Authors:
Christina Biggs, Darren Oatley-Radcliffe
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DOI (Published version): 10.1016/j.chemphys.2024.112200
Abstract
A plausible molecular structure for fully ordered Ice XI is proposed. A range of structures were generated by varying the lattice parameters along the trajectory of the observed Ice Ih/Ice XI phase transition and recording the energy-minimised Density Functional Theory structure (using the Perdew–Wa...
| Published in: | Chemical Physics |
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| ISSN: | 0301-0104 |
| Published: |
Elsevier BV
2024
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| Online Access: |
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa65493 |
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| Abstract: |
A plausible molecular structure for fully ordered Ice XI is proposed. A range of structures were generated by varying the lattice parameters along the trajectory of the observed Ice Ih/Ice XI phase transition and recording the energy-minimised Density Functional Theory structure (using the Perdew–Wang 1991 functional) for each set of lattice parameters. These proposed structures were then fitted to the neutron data using GSAS-II to extract the goodness-of-fit. It is shown that the Rietveld refinement was insensitive to the OH bond length and the HOH bond angle. The refinement with the lowest value of Rw=6.038% gave OH bond lengths of 0.997(7)Å, 0.999(2)Å, 0.997(5)Å, HOH bond angles of 107.5 and 106.0, and OH...O hydrogen bond lengths of 1.77(4),1.75(2) and 1.75(1)Å. It is therefore apparent that the two crystallographically distinct water molecules have very similar molecular hydrogen bond parameters, which are close to that predicted by previous CASTEP PW91 DFT modelling. |
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| Keywords: |
Ice XI, Rietveld refinement, Density functional theory |
| College: |
Faculty of Science and Engineering |
| Funders: |
CMBB acknowledges the sponsorship of the Royal Academy of Engineering, United Kingdom and the Royal Society of Chemistry for a Daphne Jackson Fellowship . CMBB also gratefully acknowledges the help of Dominic Fortes for assisting with the GSAS-II installation and providing the Ice XI neutron diffraction data from [3] data when it proved problematic to recover the [2] data.
CMBB is also grateful for the use of the Supercomputing Wales facility and the helpful input of their support staff. |
| Start Page: |
112200 |