【作者】 刘秀敏； 黄逸凡； 吴德印； 任斌； 田中群；

【Author】 LILT Xiu-min~1 HUANG Yi-fan~1 WU De-yin~(1,2) REN Bin~2 TIAN Zhong-qun~2 1.College of Chemistry and Chemical Engineering,Xiamen 361005,China 2.State Key Laboratory for Physical Chemistry of Solid Surfaces,Xiamen University,Xiamen 361005,China

【机构】 厦门大学化学化工学院； 固体表面物理化学国家重点实验室；

【摘要】 利用密度泛函理论计算了PATP在表面可能的结构及其与不同大小金属簇(Ag_1-8,Au_1-5)的成键情况以及分子金属复合物的拉曼光谱性质的变化,同时考虑了吸附构型和带电金属簇对拉曼光谱的影响,最终得到了与实验光谱吻合较好的理论模型。更多还原

【Abstract】 p-aminothiophenol （PATP） can form a stable linkage to metal nanoparticles with its thiol group and produce strong Raman spectra in surface-enhanced Raman spectroscopy （SERS）.So this molecule plays an important role in the study on nano- structured metal surfaces.However,people are still not clear about the structure of the absorbate and the effect of environments on it,which make it difficult to explain the mechanism of SERS,especially chemical enhancement mechanism.In this work,we calculated several possible structures and the molecule-metal complexes with Ag_1-8 and Au_1-5.Meanwhile,the effect of charged metals on the SERS spectra was also considered.Finally we get the reasonable model that may predict the vibrational frequencies in a good agreement with experimental observations.更多还原