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dc.contributor.authorGale, Julian
dc.contributor.authorWright, Kathleen
dc.contributor.authorHudson-edwards, Karen
dc.date.accessioned2017-01-30T13:12:21Z
dc.date.available2017-01-30T13:12:21Z
dc.date.created2010-07-05T20:02:33Z
dc.date.issued2010
dc.identifier.citationGale, Julian and Wright, Kathleen and Hudson-edwards, Karen. 2010. A first principles determination of the orientation of H3O+ in hydronium. American Mineralogist 95: pp. 1109-1112.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/29352
dc.identifier.doi10.2138/am.2010.3537
dc.description.abstract

The existence or otherwise of the hydronium cation within the mineral alunite has proved difficult to verify based on experimental data alone. In the present study, we employ first-principles quantum mechanical techniques to determine the nature of the structure of hydronium alunite. A new model for the hydrogen atom disorder is predicted that differs from a proposed arrangement in the case of the analogous stoichiometric hydronium jarosite. Instead of occupying one of two orientations that respect the threefold symmetry axis passing through the oxygen, the cation is found to occupy a tilted orientation leading to a greater degree of disorder. Dynamical simulations indicate that the reorientation of the hydronium ions is rapid and exhibits no correlation between the cation sites. The higher level of disorder in the hydrogen positions offers an explanation as to why their location has proved elusive thus far.

dc.publisherMineralogical Society of America
dc.subjectdensity functional theory
dc.subjectAlunite
dc.subjecthydronium
dc.subjectsimulation
dc.titleA first principles determination of the orientation of H3O+ in hydronium
dc.typeJournal Article
dcterms.source.volume95
dcterms.source.startPage110+
dcterms.source.endPage1112
dcterms.source.issn0003004X
dcterms.source.titleAmerican Mineralogist
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusFulltext not available
curtin.facultyNanochemistry Research Institute (NRI)
curtin.facultyFaculty of Science and Engineering


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