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Ab Initio Transport Calculations for Single-Atom Copper Junctions in the Presence of Hydrogen Chloride

Schnäbele, Paul ; Korytár, Richard ; Bagrets, Alexei ; Roman, Tanglaw ; Schimmel, Thomas ; Groß, Axel ; Evers, Ferdinand


We study the transport properties of single-atom-thick Cu wires submerged in an electrochemical solvent containing HCl. As a first step, we investigate the stability of hydrogen coadsorbing with chlorine on the Cu(111) surface in an implicit electrochemical environment. We find that adding hydrogen to a Cl-covered Cu surface is energetically unfavorable. The result serves as an estimate for the ...


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