Modelling amorphous materials <i>via</i> a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina-Reference-Cited by-同舟云学术

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

Published:2023 Issue:5 Volume:14 Page:1155-1167
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Harper Angela F.¹^ORCID,Emge Steffen P.²^ORCID,Magusin Pieter C. M. M.²³^ORCID,Grey Clare P.²^ORCID,Morris Andrew J.⁴^ORCID

Affiliation:

1. Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, UK

2. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK

3. Institute for Life Sciences & Chemistry, Hogeschool Utrecht, Heidelberglaan 7, 3584 CS Utrecht, Netherlands

4. School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK

Abstract

A first principles model of amorphous Al2O3 is constructed which reproduces the features of experimental 27Al NMR and Al K-edge XAS spectra on an ALD-deposited sample of amorphous Al2O3.

Funder

Gates Cambridge Trust

Engineering and Physical Sciences Research Council

Science and Technology Facilities Council

Royal Society

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC04035B

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