Composition and constitution of compressed strontium polyhydrides

2014
journal article
article
62
dc.abstract.enThe structures of the strontium polyhydrides, $SrH_{n}$ with n >2, under pressure are studied using evolutionary algorithms coupled with density functional theory calculations. A number of phases with even n are found to be thermodynamically stable below 150 GPa. Particularly interesting is the $SrH_{4}$ stoichiometry, which comprises the convex hull at 50, 100, and 150 GPa. Its hydrogenic sublattice contains $H_{2}$ and $H^{-}$ units, and throughout the pressure range considered, it adopts one of two configurations which were previously predicted for CaH_{4} under pressure. At 150 GPa, the $SrH_{6}$ stoichiometry has the lowest enthalpy of formation. The most stable configuration assumes P 3 symmetry, and its lattice consists of one-dimensional H 2 ··· $H^{-}$ hydrogenic chains. Symmetrization of these chains results in the formation of $\varpi^{1}[\textrm{H}^{\delta}]$ helices, which are reminiscent of the trigonal phase of sulfur. The R 3 m -$SrH_{6}$ phase, which is comprised of these helices, becomes dynamically stable by 250 GPa and has a high density of states at the Fermi level. We explore the geometric relationships between R 3 m -$SrH_{6}$ and the Im3 m -$CaH_{6}$ and Imm 2-$BaH_{6}$H 6 structures found in prior investigations.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorHooper, James - 229517 pl
dc.contributor.authorTerpstra, Tysonpl
dc.contributor.authorShamp, Andrewpl
dc.contributor.authorZurek, Evapl
dc.date.accessioned2015-06-09T12:23:25Z
dc.date.available2015-06-09T12:23:25Z
dc.date.issued2014pl
dc.description.number12pl
dc.description.physical6433-6447pl
dc.description.volume118pl
dc.identifier.doi10.1021/jp4125342pl
dc.identifier.eissn1932-7455pl
dc.identifier.issn1932-7447pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/9143
dc.languageengpl
dc.language.containerengpl
dc.rights.licenceBez licencji otwartego dostępu
dc.source.integratorfalse
dc.subtypeArticlepl
dc.titleComposition and constitution of compressed strontium polyhydridespl
dc.title.journalThe Journal of Physical Chemistry. Cpl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
The structures of the strontium polyhydrides, $SrH_{n}$ with n >2, under pressure are studied using evolutionary algorithms coupled with density functional theory calculations. A number of phases with even n are found to be thermodynamically stable below 150 GPa. Particularly interesting is the $SrH_{4}$ stoichiometry, which comprises the convex hull at 50, 100, and 150 GPa. Its hydrogenic sublattice contains $H_{2}$ and $H^{-}$ units, and throughout the pressure range considered, it adopts one of two configurations which were previously predicted for CaH_{4} under pressure. At 150 GPa, the $SrH_{6}$ stoichiometry has the lowest enthalpy of formation. The most stable configuration assumes P 3 symmetry, and its lattice consists of one-dimensional H 2 ··· $H^{-}$ hydrogenic chains. Symmetrization of these chains results in the formation of $\varpi^{1}[\textrm{H}^{\delta}]$ helices, which are reminiscent of the trigonal phase of sulfur. The R 3 m -$SrH_{6}$ phase, which is comprised of these helices, becomes dynamically stable by 250 GPa and has a high density of states at the Fermi level. We explore the geometric relationships between R 3 m -$SrH_{6}$ and the Im3 m -$CaH_{6}$ and Imm 2-$BaH_{6}$H 6 structures found in prior investigations.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
Hooper, James - 229517
dc.contributor.authorpl
Terpstra, Tyson
dc.contributor.authorpl
Shamp, Andrew
dc.contributor.authorpl
Zurek, Eva
dc.date.accessioned
2015-06-09T12:23:25Z
dc.date.available
2015-06-09T12:23:25Z
dc.date.issuedpl
2014
dc.description.numberpl
12
dc.description.physicalpl
6433-6447
dc.description.volumepl
118
dc.identifier.doipl
10.1021/jp4125342
dc.identifier.eissnpl
1932-7455
dc.identifier.issnpl
1932-7447
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/9143
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
Bez licencji otwartego dostępu
dc.source.integrator
false
dc.subtypepl
Article
dc.titlepl
Composition and constitution of compressed strontium polyhydrides
dc.title.journalpl
The Journal of Physical Chemistry. C
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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