Artykuł w czasopiśmie
Brak miniatury
Licencja
CC-BYCC-BY - Uznanie autorstwa
 

Charge density redistribution with pressure in a zeolite framework

Uproszczony widok
dc.abstract.enAs a result of external compression applied to crystals, ions relax, in addition to shortening the bond lengths, by changing their shape and volume. Modern mineralogy is founded on spherical atoms, i.e., the close packing of spheres, ionic or atomic radii, and Pauling and Goldschmidt rules. More advanced, quantum crystallography has led to detailed quantitative studies of electron density in minerals. Here we innovatively apply it to high-pressure studies up to 4.2 GPa of the mineral hsianghualite. With external pressure, electron density redistributes inside ions and among them. For most ions, their volume decreases; however, for silicon volume increases. With growing pressure, we observed the higher contraction of cations in bonding directions, but a slighter expansion towards nonbonding directions. It is possible to trace the spatial redistribution of the electron density in ions even at the level of hundredths parts of an electron per cubic angstrom. This opens a new perspective to experimentally characterise mineral processes in the Earth’s mantle. The use of diamond anvil ells with quantum crystallography offers more than interatomic distances and elastic properties of minerals. Interactions, energetic features, a branch so far reserved only to the first principle DFT calculations at ultra-high-pressures, become available experimentally.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorFertey, Pierre
dc.contributor.authorSutuła, Szymon
dc.contributor.authorMakal, Anna
dc.contributor.authorParafiniuk, Jan
dc.contributor.authorHuć, Agnieszka
dc.contributor.authorGajda, Roman
dc.contributor.authorStachowicz, Marcin
dc.date.accessioned2024-01-24T19:12:23Z
dc.date.available2024-01-24T19:12:23Z
dc.date.copyright2023-01-28
dc.date.issued2023
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number1
dc.description.versionFINAL_PUBLISHED
dc.description.volume13
dc.identifier.doi10.1038/S41598-023-28350-4
dc.identifier.issn2045-2322
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/102953
dc.identifier.weblinkhttps://www.nature.com/articles/s41598-023-28350-4.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofScientific Reports
dc.relation.pagesart.no. 1609
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleCharge density redistribution with pressure in a zeolite framework
dc.typeJournalArticle
dspace.entity.typePublication