Location of perdeuterated benzene sorbed at low pore-filling in a H·MFI material: A neutron powder diffraction study
A synthetic H·MFI material presenting the H 1.30Al 1.30Si 94.70O 192 framework composition and containing 2.2C 6D 6 molecules sorbed at low pore-filling has been studied at room temperature by neutron powder diffraction (ILL, Grenoble, D2B diffractometer, λ = 2.4 A ̊ ). The experimental profile was...
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Published in | Materials research bulletin Vol. 28; no. 8; pp. 767 - 774 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
London
Elsevier Ltd
01.08.1993
Amsterdam Elsevier Science |
Subjects | |
Online Access | Get full text |
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Summary: | A synthetic H·MFI material presenting the H
1.30Al
1.30Si
94.70O
192 framework composition and containing 2.2C
6D
6 molecules sorbed at low pore-filling has been studied at room temperature by neutron powder diffraction (ILL, Grenoble, D2B diffractometer,
λ = 2.4
A
̊
). The experimental profile was analysed by combining profile-fitting structure refinements (Rietveld method with geometric restraints), interpretation of difference-Fourier maps and energy-minimization calculations using the atom-atom potential method (Buckingham model). At low pore-filling (<4 molecules/unit-cell), the deuterobenzene species are localized and disordered at the channel-intersections. This statistical orientational disorder can be modelled by considering two limiting orientations of the benzene molecules. |
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ISSN: | 0025-5408 1873-4227 |
DOI: | 10.1016/0025-5408(93)90017-8 |