Ab initio simulations of the mechanics and electrical transport of Pt nanowires

Based on first principles, theoretical studies of atomic-scale platinum contacts are presented. A short monatomic wire freely suspended between tips is seen to vibrate as its tensile load increases. The main vibration mode is transversal for lower tensions and longitudinal for higher tensions up to the breaking of the nanowire. The computed conductance exhibits oscillation in the sub-picosecond regime that can be well correlated to the mechanical oscillations of the nanowire. Both the values for the maximum tensile load and the average conductance agree well with available experimental measurements.