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Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)

[Image: see text] The hard X-ray Kβ″ emission line shows sensitivity with respect to a wide range of cation–ligand coordination, which we investigate in the cases of GeO(2) and TiO(2) on the basis of ab initio spectral calculations on amorphous and crystalline structures. In compressed amorphous GeO...

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Autores principales: Spiekermann, G., Sahle, Ch. J., Niskanen, J., Gilmore, K., Petitgirard, S., Sternemann, C., Tse, J. S., Murakami, M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940287/
https://www.ncbi.nlm.nih.gov/pubmed/36779679
http://dx.doi.org/10.1021/acs.jpclett.3c00017
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author Spiekermann, G.
Sahle, Ch. J.
Niskanen, J.
Gilmore, K.
Petitgirard, S.
Sternemann, C.
Tse, J. S.
Murakami, M.
author_facet Spiekermann, G.
Sahle, Ch. J.
Niskanen, J.
Gilmore, K.
Petitgirard, S.
Sternemann, C.
Tse, J. S.
Murakami, M.
author_sort Spiekermann, G.
collection PubMed
description [Image: see text] The hard X-ray Kβ″ emission line shows sensitivity with respect to a wide range of cation–ligand coordination, which we investigate in the cases of GeO(2) and TiO(2) on the basis of ab initio spectral calculations on amorphous and crystalline structures. In compressed amorphous GeO(2), the sampling of a large number of instantaneous coordination polyhedra from an ab initio molecular dynamics trajectory reveals that the functional relation between the Kβ″ shift and coordination is close to linear between 4-fold and 7-fold coordination. A similar sensitivity of the Kβ″ emission line exists in the coordination range between six and nine of crystalline high-pressure TiO(2) polymorphs. Our results demonstrate the potential of the Kβ″ emission line in research on the structure of amorphous oxide material.
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spelling pubmed-99402872023-02-21 Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2) Spiekermann, G. Sahle, Ch. J. Niskanen, J. Gilmore, K. Petitgirard, S. Sternemann, C. Tse, J. S. Murakami, M. J Phys Chem Lett [Image: see text] The hard X-ray Kβ″ emission line shows sensitivity with respect to a wide range of cation–ligand coordination, which we investigate in the cases of GeO(2) and TiO(2) on the basis of ab initio spectral calculations on amorphous and crystalline structures. In compressed amorphous GeO(2), the sampling of a large number of instantaneous coordination polyhedra from an ab initio molecular dynamics trajectory reveals that the functional relation between the Kβ″ shift and coordination is close to linear between 4-fold and 7-fold coordination. A similar sensitivity of the Kβ″ emission line exists in the coordination range between six and nine of crystalline high-pressure TiO(2) polymorphs. Our results demonstrate the potential of the Kβ″ emission line in research on the structure of amorphous oxide material. American Chemical Society 2023-02-13 /pmc/articles/PMC9940287/ /pubmed/36779679 http://dx.doi.org/10.1021/acs.jpclett.3c00017 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Spiekermann, G.
Sahle, Ch. J.
Niskanen, J.
Gilmore, K.
Petitgirard, S.
Sternemann, C.
Tse, J. S.
Murakami, M.
Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title_full Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title_fullStr Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title_full_unstemmed Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title_short Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO(2) and TiO(2)
title_sort sensitivity of the kβ″ x-ray emission line to coordination changes in geo(2) and tio(2)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940287/
https://www.ncbi.nlm.nih.gov/pubmed/36779679
http://dx.doi.org/10.1021/acs.jpclett.3c00017
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