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Using first principle approaches, we investigate the effects of isotopesubstitution on the inelastic features in the hydrogen molecular junction. Weobserve thatlocal heating and inelastic current have significantisotope-substitution effects. Due to the contact characters, the energies ofexcited molecular vibrationsare inverse proportional to the square root of themass. The heavier the molecule, the smaller the onset bias. In the $H_{2}$ and$D_{2}$ junctions, the heavier molecule has a smaller magnitude ofelectron-vibration interaction. Consequently, there is a crossing in the localtemperature around $80 K$. In the HD junction, the electron-vibrationinteraction is enhanced by asymmetric distribution in mass. It leads to thelargest discontinuity in the differential conductance and the most prominentheating in the HD junction. We predict that the junction instability isrelevant to isotope substitution. The HD junction has the smallest breakdownvoltage compared with the $H_{2}$ and $D_{2}$ junction.

Effects of Isotope Substitution on Local Heating and Inelastic current in Hydrogen Molecular Junctions