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

Angela F. Harper,Steffen P. Emge,Pieter C. M. M. Magusin,Clare P. Grey,Andrew J. Morris

Chemical Science（2023）

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摘要

A first principles model of amorphous Al 2 O 3 is constructed which reproduces the features of experimental 27 Al NMR and Al K-edge XAS spectra on an ALD-deposited sample of amorphous Al 2 O 3 .

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关键词

amorphous materials,alumina,spectroscopy,absorption,solid-state,x-ray

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