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Bonding Structures of ZrHx Thin Films by X-ray Spectroscopy
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-0317-0190
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-2837-3656
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
2017 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, s. 25750-25758Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
American Chemical Society (ACS), 2017. Vol. 121, s. 25750-25758
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-143207DOI: 10.1021/acs.jpcc.7b03223ISI: 000416496200016OAI: oai:DiVA.org:liu-143207DiVA, id: diva2:1159611
Forskningsfinansiär
Swedish Energy Agency, 43606-1Swedish Foundation for Strategic Research , FUNCASE [RMA11-0029]Carl Tryggers foundation , CTS16:303, CTS14:310
Merknad

Funding agencies: Swedish Government Strategic Research Area in Materials Science on Functiona

Tilgjengelig fra: 2017-11-23 Laget: 2017-11-23 Sist oppdatert: 2018-06-04

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Fulltekst tilgjengelig fra 2018-10-24 17:24
Tilgjengelig fra 2018-10-24 17:24

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Magnuson, MartinEriksson, FredrikHultman, LarsHögberg, Hans

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