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

Abstract

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.