Deuterated ice XVII, a metastable solid water polymorph, was filled with Ne and O2 at p ≈ 100 kPa and studied by in situ neutron diffraction (ILL, France). Powder patterns were collected in the ranges of 20-50 K (Ne) and 4.6-90 K (O2). Rietveld refinement and difference Fourier techniques showed that the gas molecules were located inside the hexagonal channels of the host ice. Both Ne atoms and O2 molecules are arranged in a spiral-like configuration off the channel axis, preserving the P6122 symmetry of the host in the case of Ne, but reducing it to P61 in O2. A larger Ne absorption compared to Ne-filled ice II is observed, which is consistent with longer host-guest contacts producing smaller hydrophobic repulsion. In O2-filled ice XVII, instead, short O-D distances (2.37 Å) have attractive character and stabilize the structure.

Catti, M., Del Rosso, L., Ulivi, L., Celli, M., Grazzi, F., Hansen, T. (2019). Ne- and O2-filled ice XVII: a neutron diffraction study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(27), 14671-14677 [10.1039/c9cp02218j].

Ne- and O2-filled ice XVII: a neutron diffraction study

Catti, M
;
2019

Abstract

Deuterated ice XVII, a metastable solid water polymorph, was filled with Ne and O2 at p ≈ 100 kPa and studied by in situ neutron diffraction (ILL, France). Powder patterns were collected in the ranges of 20-50 K (Ne) and 4.6-90 K (O2). Rietveld refinement and difference Fourier techniques showed that the gas molecules were located inside the hexagonal channels of the host ice. Both Ne atoms and O2 molecules are arranged in a spiral-like configuration off the channel axis, preserving the P6122 symmetry of the host in the case of Ne, but reducing it to P61 in O2. A larger Ne absorption compared to Ne-filled ice II is observed, which is consistent with longer host-guest contacts producing smaller hydrophobic repulsion. In O2-filled ice XVII, instead, short O-D distances (2.37 Å) have attractive character and stabilize the structure.
Articolo in rivista - Articolo scientifico
clathrates, filled ices, neutron diffraction
English
2019
21
27
14671
14677
none
Catti, M., Del Rosso, L., Ulivi, L., Celli, M., Grazzi, F., Hansen, T. (2019). Ne- and O2-filled ice XVII: a neutron diffraction study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(27), 14671-14677 [10.1039/c9cp02218j].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/235323
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