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dc.contributor.authorChen, Jien
dc.contributor.authorSchusteritsch, Georgen
dc.contributor.authorPickard, Christopheren
dc.contributor.authorSalzmann, Christoph Gen
dc.contributor.authorMichaelides, Angelosen
dc.date.accessioned2016-01-14T16:45:34Z
dc.date.available2016-01-14T16:45:34Z
dc.date.issued2016-01-13en
dc.identifier.citationPhysical Review Letters 2016, 116: 025501. doi:10.1103/PhysRevLett.116.025501en
dc.identifier.issn0031-9007
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/253288
dc.description.abstractDespite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here, we report a first principles study of confined 2D ice as a function of pressure. We find that at ambient pressure hexagonal and pentagonal monolayer structures are the two lowest enthalpy phases identified. Upon mild compression, the pentagonal structure becomes the most stable and persists up to ∼2  GPa, at which point the square and rhombic phases are stable. The square phase agrees with recent experimental observations of square ice confined within graphene sheets. This work provides a fresh perspective on 2D confined ice, highlighting the sensitivity of the structures observed to both the confining pressure and the width.
dc.description.sponsorshipJ. C. and A. M. are supported by the European Research Council under the European Union’s Seventh Framework Programme (FP/2007–2013)/ERC Grant Agreement No. 616121 (HeteroIce project). A. M is also supported by the Royal Society through a Royal Society Wolfson Research Merit Award. C. J. P. and G. S. are supported by EPSRC Grants No. EP/G007489/2 and No. EP/J010863/2. C. G. S. is supported by the Royal Society (Grant No. UF100144). We are also grateful to the London Centre for Nanotechnology for their computational resources, UCL Research Computing, and to the UKCP consortium (Grant No. EP/F036884/1) for access to Archer.
dc.languageEnglishen
dc.language.isoenen
dc.publisherAPS
dc.rightsAttribution 2.0 UK: England & Wales*
dc.rights.urihttp://creativecommons.org/licenses/by/2.0/uk/*
dc.title2D ice from first principles: structures and phase transitionsen
dc.typeArticle
dc.description.versionThis is the final version of the article. It was first available from APS via http://dx.doi.org/10.1103/PhysRevLett.116.025501en
prism.number025501en
prism.publicationDate2016en
prism.publicationNamePhysical Review Lettersen
prism.volume116en
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderRoyal Society
dc.rioxxterms.projectidEP/F036884/1
rioxxterms.versionofrecord10.1103/PhysRevLett.116.025501en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2016-01-13en
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.contributor.orcidMichaelides, Angelos [0000-0002-9169-169X]
dc.identifier.eissn1079-7114
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/K014560/1)
pubs.funder-project-idEPSRC (EP/J010863/2)


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Attribution 2.0 UK: England & Wales
Except where otherwise noted, this item's licence is described as Attribution 2.0 UK: England & Wales