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The stability and unexpected chemistry of oxide clusters

Abstract

Using evolutionary structure prediction and ab initio thermodynamics, we determine stable compositions and structures of small CemOn and FemOn clusters at realistic temperatures and oxygen pressures. We use second energy differences as the criterion determining clusters of particular stability (“magic” clusters), whereas HOMO-LUMO gaps are used to gauge chemical inertness – i.e. the ability of a cluster to survive in a complex chemical environment. We find that, similar to atomic nuclei (which are clusters of neutrons and protons), two-component clusters also have ridges and islands of stability, surrounded by sea of instability. Long ridges of stability correspond to stoichiometric compositions – e.g., (CeO2)k, (Ce2O3)k, (FeO)k, (Fe2O3)k and (Fe3O4)k series of clusters, while “islands of stability” can have very unexpected compositions. For example, at room temperature and ambient atmosphere, superoxidized Fe4O8 clusters will be dominant among Fe4On clusters. We emphasize that stability is dictated not only by closed geometric and electronic shells, but also by magnetism.

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Publication details

The article was received on 04 Jun 2018, accepted on 09 Nov 2018 and first published on 10 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP03519A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    The stability and unexpected chemistry of oxide clusters

    X. Yu, A. Oganov, Q. Zhu, F. Qi and G. Qian, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03519A

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