The interaction between hydrogen and palladium atoms leading to the formation of palladium hydrides has been studied theoretically. Ab initio calculations with, Becke's Three Parameter Hybrid Functional using the LYP Correlation Functional (B3LYP) have been performed to establish the binding characteristics of palladium hydrides species. The interaction of hydrogen with four- and six- atom clusters (like tetra- and octahedral voids) has been compared. It has been proved that the binding of hydrogen with the tetrahedral void is stronger than in the second case.
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