Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems

Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na 2 O 2 /NaClO 4 (001), K 2 O/KClO 3 (001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges,...

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Veröffentlicht in:	Journal of structural chemistry 2015-03, Vol.56 (2), p.203-208
Hauptverfasser:	Korabel’nikov, D. V., Zhuravlev, Yu. N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Inorganic Chemistry Molecular Optical and Plasma Physics Physical Chemistry Solid State Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na 2 O 2 /NaClO 4 (001), K 2 O/KClO 3 (001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges, energy distributions, and interaction energies are calculated. It is found that when an oxide and peroxide nanolayer is adsorbed, the bond significantly weakens in chlorate and perchlorate anions.
ISSN:	0022-4766 1573-8779
DOI:	10.1134/S0022476615020018