2022
DOI: 10.1016/j.jpcs.2021.110318
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A comprehensive study of structure and properties of nanocrystalline zinc peroxide

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Cited by 10 publications
(11 citation statements)
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References 84 publications
(154 reference statements)
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“…To perform RMC simulations, an initial model of the oxide structure (a simulation box) was constructed as a supercell with a size of 4a×4a×4a for ZnO 2 or 4a×4a×2c for ZnO based on the crystallographic parameters of the unit cell obtained by X-ray (a=4.896 Å for ZnO 2 [29]) or neutron (a=3.250 Å and c=5.204 Å for ZnO [42]) diffraction. Periodic boundary conditions were employed to avoid problems with boundary effects.…”
Section: Discussionmentioning
confidence: 99%
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“…To perform RMC simulations, an initial model of the oxide structure (a simulation box) was constructed as a supercell with a size of 4a×4a×4a for ZnO 2 or 4a×4a×2c for ZnO based on the crystallographic parameters of the unit cell obtained by X-ray (a=4.896 Å for ZnO 2 [29]) or neutron (a=3.250 Å and c=5.204 Å for ZnO [42]) diffraction. Periodic boundary conditions were employed to avoid problems with boundary effects.…”
Section: Discussionmentioning
confidence: 99%
“…Nanocrystalline ZnO 2 with the crystallite size of about 22 nm from [29] and commercial polycrystalline wurtzite-type ZnO (99.99% purity, Alfa Aesar) were used in the powder form. For high-temperature experiments, each zinc oxide powder was mixed with BN powder and pressed into a pellet.…”
Section: Methodsmentioning
confidence: 99%
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“…Zinc oxide exists at ambient conditions in two phases––wurtzite‐type ZnO [ 26,27 ] and peroxide ZnO 2 . [ 28,29 ] In both structures, oxygen atoms compose the first coordination shell of zinc. However, the coordination of zinc atoms is tetrahedral in ZnO, while it is octahedral in ZnO 2 .…”
Section: Introductionmentioning
confidence: 99%