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 g 0, g 0 = 2e 2 / h ) before breaking of the contact. We illustrate “welding” and restoration of electric conductance of a broken wire through the incorporation of an H 2 molecule, and an electric switching action resulting from structural fluctuations of an adsorbed molecule caused by mechanical forces applied to the wire.
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Barnett et al. (2004) studied this question.
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