Theory Department
Max Planck Institute of Microstructure Physics
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Tsysar, K. M., Bazhanov, D. I., Saletsky, A. M., Stepanyuk, V. S., Hergert, W.

Effect of hydrogen impurity atoms and molecules on the atomic structure of palladium nanocontacts
Physics of the Solid State 52, (3),pp 641-648 (2010)
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 atomes nearest to the hydrogen atom in the chain of the nanocontact, which leads to an increase in the strength of the palladium nanocontact. And 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.

TH-2010-17