Modelling bulk and surface characteristics of cubic CeO2, Gd2O3, and gadolinium-doped ceria using a partial charge framework

Author:

Gallmetzer Josef M.1ORCID,Gamper Jakob1ORCID,Purtscher Felix R. S.1ORCID,Hofer Thomas S.1ORCID

Affiliation:

1. Theoretical Chemistry Division Institute of General, Inorganic and Theoretical Chemistry Center for Chemistry and Biomedicine University of Innsbruck, Innrain 80–82, A-6020 Innsbruck, Austria

Abstract

This present study models cubic CeO2, Gd2O3, and gadolinium-doped ceria (GDC) using newly constructed interaction potentials based on a partial atom charge framework.

Publisher

Royal Society of Chemistry (RSC)

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