標題: Effects of isotope substitution on local heating and inelastic current in hydrogen molecular junctions
作者: Chen, Yu-Chang
電子物理學系
Department of Electrophysics
關鍵字: ab initio calculations;deuterium;electron-phonon interactions;hydrogen;hydrogen compounds;isotope effects;molecular electronics;tunnelling;vibrational modes
公開日期: 1-Dec-2008
摘要: 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.
URI: http://dx.doi.org/10.1103/PhysRevB.78.233310
http://hdl.handle.net/11536/8060
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.78.233310
期刊: PHYSICAL REVIEW B
Volume: 78
Issue: 23
起始頁: 0
結束頁: 0
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