Winkler, B;
Avalos-Borja, M;
Milman, V;
Perlov, A;
Pickard, CJ;
Yates, JR;
(2013)
Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds.
JOURNAL OF PHYSICS-CONDENSED MATTER
, 25
(48)
, Article ARTN 485401. 10.1088/0953-8984/25/48/485401.
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Abstract
First-principles calculations have been employed to examine the possible use of electron energy loss spectroscopy (EELS) as a tool for determining the presence of OH groups and hence hydrogen content in compounds. Our density functional theory (DFT) based calculations describe accurately the experimental EELS results for forsterite (Mg2SiO4), hambergite (Be2BO3(OH)), brucite (Mg(OH)2) and diaspore (α-AlOOH). DFT calculations were complemented by an experimental time resolved study of the oxygen K-edge in diaspore. The results show unambiguously that there is no connection between a pre-edge feature in the oxygen K-edge spectrum of diaspore and the presence of OH groups in the structure. Instead, the experimental study shows that the pre-edge feature in diaspore is transient. It can be explained by the presence of molecular O2, which is produced as a result of the electron irradiation.
| Type: | Article |
|---|---|
| Title: | Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-8984/25/48/485401 |
| Publisher version: | http://dx.doi.org/10.1088/0953-8984/25/48/485401 |
| Additional information: | © 2013 IOP Publishing Ltd. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. PubMed ID: 24169642 |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1423886 |
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