A universal chemical potential for sulfur vapours

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dc.contributor.author Jackson, Adam J.
dc.contributor.author Tiana, Davide
dc.contributor.author Walsh, Aron
dc.date.accessioned 2018-07-06T09:14:40Z
dc.date.available 2018-07-06T09:14:40Z
dc.date.issued 2015-10-16
dc.identifier.citation Jackson, A. J., Tiana, D. and Walsh, A. (2016) 'A universal chemical potential for sulfur vapours', Chemical Science, 7(2), pp. 1082-1092. doi: 10.1039/c5sc03088a en
dc.identifier.volume 7 en
dc.identifier.startpage 1082 en
dc.identifier.endpage 1092 en
dc.identifier.issn 2041-6520
dc.identifier.uri http://hdl.handle.net/10468/6424
dc.identifier.doi 10.1039/c5sc03088a
dc.description.abstract The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S-n species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure for over a century. Unlike elemental gases such as O-2 and N-2, there is no widely accepted thermodynamic potential for sulfur. Here we combine a first-principles global structure search for the low energy clusters from S-2 to S-8 with a thermodynamic model for the mixed-allotrope system, including the Gibbs free energy for all gas-phase sulfur on an atomic basis. A strongly pressure-dependent transition from a mixture dominant in S-2 to S8 is identified. A universal chemical potential function, mu(S)(T,P), is proposed with wide utility in modelling sulfurisation processes including the formation and annealing of metal chalcogenide semiconductors. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry (RSC) en
dc.relation.uri http://dx.doi.org/10.1039/C5SC03088A
dc.relation.uri http://pubs.rsc.org/en/content/articlepdf/2016/sc/c5sc03088a
dc.rights © The Royal Society of Chemistry 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence en
dc.rights.uri https://creativecommons.org/licenses/by/3.0/ en
dc.subject Electronic-structure en
dc.subject Elemental sulfur en
dc.subject Crystal-growth en
dc.subject Scale factorS en
dc.subject Scale factors en
dc.subject Free-energy en
dc.subject Prediction en
dc.subject CU2ZNSNS4 en
dc.subject Model en
dc.subject S-4 en
dc.subject Tetrasulfur en
dc.title A universal chemical potential for sulfur vapours en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: davide.tiana@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2018-07-03T11:11:25Z
dc.description.version Published Version en
dc.internal.rssid 391816995
dc.internal.wokid WOS:000368835300031
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.contributor.funder European Research Council en
dc.contributor.funder Seventh Framework Programme en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Chemical Science en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress davide.tiana@ucc.ie en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/L000202/1/GB/MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM/ en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/G03768X/1/GB/Doctoral Training Centre in Sustainable Chemical Technologies/ en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDS en

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© The Royal Society of Chemistry 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence Except where otherwise noted, this item's license is described as © The Royal Society of Chemistry 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
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