Journal
PHYSICAL REVIEW B
Volume 78, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.233310
Keywords
ab initio calculations; deuterium; electron-phonon interactions; hydrogen; hydrogen compounds; isotope effects; molecular electronics; tunnelling; vibrational modes
Funding
- Taiwan NSC [96-2112-M-009-037]
- MOE
- ATU
- NCTS
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Using first-principles approaches, we investigate the inelastic features in the hydrogen molecular junction. We observe that local heating and inelastic current have significant isotope-substitution effects. The junction instability is also relevant to the isotope substitution. We predict that the HD junction has the smallest breakdown voltage compared with the H-2 and D-2 junction in the optimized geometry. The selection rule for modes that significantly contribute to the inelastic effects is related to the component of vibration along the direction of electron transport.
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