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Issue 44, 2013
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Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm

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Abstract

The structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) were studied using an adaptive genetic algorithm (GA) for global structure optimization in combination with first-principles calculations. From the adaptive GA search, we obtained an orthorhombic structure for CaO2 with 12 atoms in the unit cell, which is energetically more favorable than the previously proposed structures. Reaction energy of the decomposition CaO2 → CaO + 1/2O2 determined by density functional theory (DFT) calculation shows that this orthorhombic calcium peroxide structure is thermodynamically stable. The simulated X-ray diffraction (XRD) pattern using our predicted structure is in excellent agreement with experimental data. We also show that crystal phase BeO2 is unlikely to exist under normal conditions. MgO2 has a cubic pyrite structure, but it is not stable against decomposition: MgO2 → MgO + 1/2O2.

Graphical abstract: Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm

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Publication details

The article was received on 15 Jul 2013, accepted on 16 Sep 2013 and first published on 17 Sep 2013


Article type: Paper
DOI: 10.1039/C3RA43617A
Citation: RSC Adv., 2013,3, 22135-22139
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    Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm

    X. Zhao, M. C. Nguyen, C. Wang and K. Ho, RSC Adv., 2013, 3, 22135
    DOI: 10.1039/C3RA43617A

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