Ordering of hydrogen overlayers on the (110) surfaces of nickel and palladium

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Abstract
The adsorption of hydrogen on the (110) surfaces of Ni and Pd substrates is studied within an embedded-cluster model. The preferred adsorption sites for the H atoms are found to be buckled-bridge positions. Calculation of the pair interactions shows that the most stable configuration on the surface of both substrates is the zigzag chain with H atoms located on either side of the (110) rows. Alternation between filled and empty (110) rows and between zigzag chains of different phase is expected for Ni, while for Pd the most favorable configuration is the occupation of all (110) rows by parallel chains. These results which compare well with the available experimental data are discussed in terms of the electronic properties of these systems.
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