期刊論文

標題 Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach
學年 102
學期 1
出版(發表)日期 2013/12/01
作品名稱 Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach
作品名稱(其他語言)
著者 Su, Jen-Ping; Lee, Yung-Ting; Lu, Shao-Yu; Lin, Jyh Shing
單位 淡江大學化學學系
出版者 Hoboken: Jossey Bass, Ed. & Pub
著錄名稱、卷期、頁數 Journal of Computational Chemistry 34(32), pp.2806–2815
摘要 The surface-enhanced Raman scattering (SERS) spectrum of pyridine adsorbed on Ag20 cluster (pyridine-Ag20) at room temperature is calculated by performing ab initio molecular dynamics simulations in connection with a Fourier transform of the polarizability autocorrelation function to investigate the static chemical enhancement behind the SERS spectrum. The five enhanced vibrational modes of pyridine, namely, υ6a, υ1, υ12, υ9a, and υ8a, can be assigned and identified by using a new analytical scheme, namely, single-frequency-pass filter, which is based on a Fourier transform filtering technique. To understand the factors evoking the enhancement in the SERS spectrum, the dynamic properties of molecular structures and charges for both of the free pyridine and adsorbed pyridine are analyzed. The calculated results indicate that the vibrational amplitudes of adsorbed pyridine are enhanced due to both of the electron transfer from pyridine to Ag20 cluster and the softening of pyridine bond. In addition, the N-Ag stretching within pyridine-Ag20 will couple with these five vibrational modes of pyridine. Consequently, the electron transfer between pyridine and Ag20 cluster induced by different molecular vibrational modes prompts the redistribution of electron density of pyridine. These factors collectively cause the noticeable change in polarizability during molecular vibrations and hence result in the enhancement of Raman peaks.
關鍵字 ab initio molecular dynamics; surface-enhanced Raman spectrum; autocorrelation function; Fourier transform; vibrational modes;pyridine;silver cluster
語言 中文
ISSN 1096-987X;0192-8651
期刊性質 國外
收錄於 SCI
產學合作 國外
通訊作者 Lin, Jyh Shing
審稿制度
國別 美國
公開徵稿
出版型式 紙本