A Hybrid Density Functional Theory Investigation of the (CeO2)6 Clusters in the Cationic, Neutral, and Anionic States

We report a quantum-chemistry investigation of the cationic, neutral, and anionic ( CeO 2 ) 6 clusters to obtain an atom-level understanding of the effects induced by the release or addition of a single electron on the physical and chemical properties of small oxide clusters. Our ab initio calculati...

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Veröffentlicht in:	Journal of cluster science 2020-11, Vol.31 (6), p.1213-1220
Hauptverfasser:	Ozório, Mailde S., Da Silva, Augusto C. H., Da Silva, Juarez L. F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Atoms & subatomic particles Catalysis Cations Cerium oxides Chemical properties Chemistry Chemistry and Materials Science Chemistry, Inorganic & Nuclear Clusters Density functional theory Distortion Energy Inorganic Chemistry Nanochemistry Original Paper Oxidation Physical Chemistry Physical Sciences Quantum chemistry Science & Technology Single electrons Strain energy Valence
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