Composition and constitution of compressed strontium polyhydrides

2014
journal article
article
57
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
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
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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