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- W1974230656 endingPage "17651" @default.
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- W1974230656 abstract "The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional (LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number." @default.
- W1974230656 created "2016-06-24" @default.
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- W1974230656 date "2008-10-21" @default.
- W1974230656 modified "2023-10-08" @default.
- W1974230656 title "Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces" @default.
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- W1974230656 doi "https://doi.org/10.1021/jp806066g" @default.
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