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: | 1-十二月-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 |
顯示於類別: | 期刊論文 |