Palladium and Platinum nanojunctions in hydrogen environment: a theoretical study

ROMERO MARCELO; GÓMEZ-CARRILLO S. CAROLINA; BRASCA ROMINA; BOLCATTO PABLO G.; GOLDBERG EDITH C.

Puebla México

Simposio; XVIII Latin American Symposium on Solid State Physics (SLAFES); 2006

The interaction of hydrogen with the atomic-sized contact is a specially interesting problem for Pd and Pt junctions as they are highly reactive with respect to hydrogen. It has been found that the conduction in Pd-H system has a more complex behavior than in Pt-H2, and it has been attributed to the dissolution of hydrogen in the electrodes . Two atomic configurations are proposed for explaining the conductance value found experimentally. The first one is a single-atom Pd between Pd-H electrodes. The second possibility is the Pd2H2 complex similar to what was proposed for platinum junctions . In this work we calculate the transport properties of single-atom metallic contact and the first atomic configuration in hydrogen enviroment by using the own-developed bond-pair model to describe the atom-surface interaction. A Green function formalism is used for calculating the electronic transport, being explored different contact species.