Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds.

Journal article

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 oxyg...

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Authors: Winkler, B; Avalos-Borja, M; Milman, V; Perlov, A; Pickard, C

• Publication status: Published
• Journal: Journal of physics. Condensed matter : an Institute of Physics journal
• Volume: 25
• Issue: 48
• Pages: 485401
• Publication date: 2013-12-01
• DOI: 10.1088/0953-8984/25/48/485401
• EISSN: 1361-648X
• ISSN: 0953-8984
• Language: English