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We present a theoretical study of the conductance of atomic junctionscomprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to goldelectrodes. The aim is to elucidate how the presence of noble gas atoms affectsthe electronic transport through metallic atomic-size contacts. Our analysis,based on density functional theory and including van der Waals interactions,shows that for the lightest elements (He and Ne) no significant current flowsthrough the noble gas atoms and their effect is to reduce the conductance ofthe junctions by screening the interaction between the gold electrodes. Thisexplains the observations reported in metallic atomic-size contacts withadsorbed He atoms. Conversely, the heaviest atoms (Kr and Xe) increase theconductance due to the additional current path provided by their valence pstates.

Understanding the Electronic Transport Through Single Noble Gas Atoms