期刊論文

標題 Simulated SERS spectra of 4,4′-bipyridine/gold single molecule junction in different conductance states: ab initio molecular dynamics approach
學年 102
學期 2
出版(發表)日期 2014/07/01
作品名稱 Simulated SERS spectra of 4,4′-bipyridine/gold single molecule junction in different conductance states: ab initio molecular dynamics approach
作品名稱(其他語言)
著者 Su, Jen-Ping; Lin, Jyh Shing
單位 淡江大學化學學系
出版者 Nederland: Research on Chemical Intermediates
著錄名稱、卷期、頁數 Research on Chemical Intermediates 40(6), p.2287-2302
摘要 The SERS spectra of 4,4′-bipyridine/gold single molecule junction in different conductance states at room temperature are calculated by performing ab initio molecular dynamics simulations, in connection with a Fourier transform of the polarizability autocorrelation function, to illustrate that the Raman peaks of the ON state are enhanced by an additional one or two orders of magnitude in comparison with the OFF state. Considering the relative intensities of SERS spectra, the largest enhanced peak for the OFF state is the ring breathing mode due to the simultaneous contribution from structural change, vibrational coupling, and charge transfer. For the ON state, the C–H bending mode has the largest enhancement due to structural change and charge transfer effects. Finally, the SERS spectra of 4,4′-bipyridine junction in the the ON state with perpendicular and tilted orientations are examined to understand the reason why the tilted junction has lower SERS spectrum intensity with doublet feature of the C–C stretching mode.
關鍵字 Surface-enhanced raman scattering (SERS);Ab initio molecular dynamics (AIMD) ;simulation;Bipyridine (BPY) molecular junction;Polarizability autocorrelation function
語言 英文
ISSN 0922-6168
期刊性質 國外
收錄於 SCI;
產學合作
通訊作者 Lin, Jyh Shing
審稿制度
國別 荷蘭
公開徵稿
出版型式 ,紙本