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Issue 32, 2019
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Theoretical investigation of the valence states in Au via the Au–F compounds under high pressure

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Abstract

In addition to the known Au3+ and Au5+, it has recently been shown that Au is likely to possess unusual valence states in compressed Au–F compounds. However, our simulations reveal that polymeric ground-state AuF4 shows an unexpected 6-fold coordination rather than a 4-fold one, indicating that more complete comprehending on the anomalous Au4+ is highly required. To fully understand the nature and origin of anomalous valence states in Au, we have extensively investigated the ground-state structures of Au–F compounds at high pressures using quantum mechanical computational methods. As a consequence, we identify several previously unreported (stable) AuF2, AuF3 and AuF4 structures. Our results extend the known polymorphism of AuFn compounds and offer a fundamental understanding of the origin of unusual valence states in Au that prevail at high pressure.

Graphical abstract: Theoretical investigation of the valence states in Au via the Au–F compounds under high pressure

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Publication details

The article was received on 28 Apr 2019, accepted on 17 Jul 2019 and first published on 18 Jul 2019


Article type: Paper
DOI: 10.1039/C9CP02409C
Phys. Chem. Chem. Phys., 2019,21, 17621-17627

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    Theoretical investigation of the valence states in Au via the Au–F compounds under high pressure

    G. Liu, X. Feng, L. Wang, S. A. T. Redfern, X. Yong, G. Gao and H. Liu, Phys. Chem. Chem. Phys., 2019, 21, 17621
    DOI: 10.1039/C9CP02409C

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