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Bonding Structures of ZrHx Thin Films by X-ray Spectroscopy
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-0317-0190
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, 25750-25758 p.Article in journal (Refereed) Published
Abstract [en]

The variation in local atomic structure and chemical bonding of ZrHx (x=0.15, 0.30, 1.16) magnetron sputtered thin films are investigated by Zr K-edge (1s) X-ray absorption near-edge structure and extended X-ray absorption fine structure spectroscopies. A chemical shift of the Zr K-edge towards higher energy with increasing hydrogen content is observed due to charge-transfer and an ionic or polar covalent bonding component between the Zr 4d and the H 1s states with increasing valency for Zr. We find an increase in the Zr-Zr bond distance with increasing hydrogen content from 3.160 Å in the hexagonal closest-packed metal (a-phase) to 3.395 Å in the understoichiometric d-ZrHx film (CaF2-type structure) with x=1.16 that largely resembles that of bulk d-ZrH2. For yet lower hydrogen contents, the structures are mixed a- and d-phases, while sufficient hydrogen loading (x>1) yields a pure δ-phase that is understoichiometric, but thermodynamically stable. The change in the hydrogen content and strain is discussed in relation to the corresponding change of bond lengths, hybridizations, and trends in electrical resistivity.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 121, 25750-25758 p.
National Category
Natural Sciences Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-143207DOI: 10.1021/acs.jpcc.7b03223ISI: 000416496200016OAI: oai:DiVA.org:liu-143207DiVA: diva2:1159611
Note

Funding agencies: Swedish Energy Research [43606-1]; Swedish Foundation for Strategic Research (SSF) through the synergy grant FUNCASE [RMA11-0029]; Carl Trygger Foundation [CTS16:303, CTS14:310]; Swedish Government Strategic Research Area in Materials Science on Functiona

Available from: 2017-11-23 Created: 2017-11-23 Last updated: 2017-12-12

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The full text will be freely available from 2018-10-24 17:24
Available from 2018-10-24 17:24

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Magnuson, MartinEriksson, FredrikHultman, LarsHögberg, Hans
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