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dc.contributor.authorWinkler, B.
dc.contributor.authorGale, Julian
dc.contributor.authorRefson, K.
dc.contributor.authorWilson, D.
dc.contributor.authorMilman, V.
dc.date.accessioned2017-01-30T10:56:18Z
dc.date.available2017-01-30T10:56:18Z
dc.date.created2008-11-12T23:36:32Z
dc.date.issued2008
dc.identifier.citationWinkler, Bjrn and Gale, Julian D. and Refson, Keith and Wilson, Dan J. and Milman, Victor. 2008. The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite. Physical and Chemistry of Minerals 35: 25-35.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/6897
dc.identifier.doi10.1007/s00269-007-0195-1
dc.description.abstract

Density functional theory calculations have been used to study the pressure-induced changes of the hydrogen bond of Fe-free orthozoisite and clinozoisite and the concomitant shifts of the OH-stretching frequencies. Two independent parameter-free lattice dynamical calculations have been employed. One was based on a planewave basis set in conjunction with norm-conserving pseudopotentials and a density functional perturbation theory approach, while the other used a localised basis set and a finite displacement algorithm for the lattice dynamical calculations. Both models confirm the unusually large pressure-induced red-shift found experimentally ( 33.89 cm 1/GPa) in orthozoisite, while the pressureinduced shifts in clinozoisite are much smaller ( 5 to 9 cm 1/GPa). The atomistic model calculations show that in orthozoisite the nearly linear O H_O arrangement is compressed by about 8% on a pressure increase to 10 GPa,while concomitantly the O H distance is significantly elongated (by 2.5% at 10 GPa). In clinozoisite, the O H_O arrangement is kinked \OHO 166 at ambient conditions and remains kinked at high pressures, while the O-H distance is elongated by only 0.5% at10 GPa. The current calculations confirm that correlations between the distances and dynamics of hydrogen bonds, which have been established at ambient conditions, cannotbe used to infer hydrogen positions at high pressures.

dc.publisherSpringer-Verlag
dc.subjectD. lattice dynamics
dc.subjectC. Hydrogen bond
dc.subjectB. High pressure
dc.subjectA. Zoisite
dc.titleThe influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite
dc.typeJournal Article
dcterms.dateSubmitted2008-09-24
dcterms.source.volume35
dcterms.source.startPage25
dcterms.source.endPage35
dcterms.source.titlePhysical and Chemistry of Minerals
curtin.digitool.pid20843
curtin.note

The original publication is available at http://www.springerlink.com

curtin.note

The link to this article is:

curtin.note

http://dx.doi.org/10.1007/s00269-007-0195-1

curtin.pubStatusPublished
curtin.refereedTRUE
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.identifierEPR-3022
curtin.identifier.scriptidPUB-SE-NRI-BT-45397
curtin.accessStatusOpen access


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