An effective partial charge model for bulk and surface properties of cubic ZrO2, Y2O3 and yttrium-stabilised zirconia
Author:
Affiliation:
1. Theoretical Chemistry Division
2. Institute of General
3. Inorganic and Theoretical Chemistry
4. Center for Chemistry and Biomedicine
5. University of Innsbruck
Abstract
Novel interaction potentials using effective partial charges are derived, leading to a superior description of bulk and surface properties.
Funder
Bundesministerium für Wissenschaft, Forschung und Wirtschaft
OeAD-GmbH
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04307A
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