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Ab initio density-functional calculations are performed to study the interaction between a monatomic gold nanowire suspended between two gold tips and hydrogen, in the molecular, quasi-dissociated, dissociated, and atomic forms. Structural configurations, electronic states, vibrational modes, and electronic transport are investigated for several elongation stages of the wire, corresponding to the last conductance plateau (G ≈ 1 g0, g0 = 2e2/h) before breaking of the contact. We illustrate “welding” and restoration of electric conductance of a broken wire through the incorporation of an H2 molecule, and an electric switching action resulting from structural fluctuations of an adsorbed molecule caused by mechanical forces applied to the wire.

Hydrogen Welding and Hydrogen Switches in a Monatomic Gold Nanowire