dc.contributor.author |
Jackson, Adam J. |
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dc.contributor.author |
Tiana, Davide |
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dc.contributor.author |
Walsh, Aron |
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dc.date.accessioned |
2018-07-06T09:14:40Z |
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dc.date.available |
2018-07-06T09:14:40Z |
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dc.date.issued |
2015-10-16 |
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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 |
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dc.identifier.startpage |
1082 |
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dc.identifier.endpage |
1092 |
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dc.identifier.issn |
2041-6520 |
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dc.identifier.uri |
http://hdl.handle.net/10468/6424 |
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dc.identifier.doi |
10.1039/c5sc03088a |
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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. |
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dc.format.mimetype |
application/pdf |
en |
dc.language.iso |
en |
en |
dc.publisher |
Royal Society of Chemistry (RSC) |
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dc.relation.uri |
http://dx.doi.org/10.1039/C5SC03088A |
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dc.relation.uri |
http://pubs.rsc.org/en/content/articlepdf/2016/sc/c5sc03088a |
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dc.rights |
© The Royal Society of Chemistry 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence |
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dc.rights.uri |
https://creativecommons.org/licenses/by/3.0/ |
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dc.subject |
Electronic-structure |
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dc.subject |
Elemental sulfur |
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dc.subject |
Crystal-growth |
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dc.subject |
Scale factorS |
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dc.subject |
Scale factors |
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dc.subject |
Free-energy |
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dc.subject |
Prediction |
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dc.subject |
CU2ZNSNS4 |
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dc.subject |
Model |
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dc.subject |
S-4 |
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dc.subject |
Tetrasulfur |
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dc.title |
A universal chemical potential for sulfur vapours |
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dc.type |
Article (peer-reviewed) |
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dc.internal.authorcontactother |
Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: davide.tiana@ucc.ie |
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dc.internal.availability |
Full text available |
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dc.date.updated |
2018-07-03T11:11:25Z |
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dc.description.version |
Published Version |
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dc.internal.rssid |
391816995 |
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dc.internal.wokid |
WOS:000368835300031 |
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dc.contributor.funder |
Engineering and Physical Sciences Research Council
|
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dc.contributor.funder |
European Research Council
|
en |
dc.contributor.funder |
Seventh Framework Programme
|
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dc.description.status |
Peer reviewed |
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dc.identifier.journaltitle |
Chemical Science |
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dc.internal.copyrightchecked |
Yes |
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dc.internal.licenseacceptance |
Yes |
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dc.internal.IRISemailaddress |
davide.tiana@ucc.ie |
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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 |