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Effect of hydrogen impurity atoms and molecules on the atomic structure of palladium nanocontacts

Physics of the Solid State (Impact Factor: 0.78). 03/2010; 52(3):641-648. DOI: 10.1134/S1063783410030285

ABSTRACT The interaction of hydrogen impurity atoms and molecules with palladium nanocontacts and its effect on the atomic structure
and strength of the nanocontacts have been studied using the computer simulation. It has been revealed that the sorption of
hydrogen atoms and molecules increases the specific cohesive energy between the palladium atoms nearest to the hydrogen atom
in the chain of the nanocontact, which leads to an increase in the strength of the palladium nanocontact. An analysis of the
electronic structure of the palladium nanocontact in the presence of the hydrogen molecule has demonstrated that the strong
interaction of the molecule with the contact can result in its disassociation due to the hybridization of the s and d orbitals of palladium and the s orbitals of hydrogen atoms upon sorption in the nanocontact chain.

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