相对论密度泛函法对CN^—在铜和银电极上振动频率的研究

A Relativistic Density-Functional Investigation of Vibrational Frequencies of CN￣- on Cu and Ag Electrodes

对ＣＮ￣－在铜和银电极上的吸附性质进行了相对论密度泛函簇模型计算。结果表明，电场微扰方法可以描述ＣＮ￣－在铜和银电极上吸附的表面现象，电极势诱导的频率移动被理解为Ｓｔａｒｋ效应所引起；内振动模式Ｍ－ＣＮ和Ｃ－Ｎ的耦合对电位诱导的Ｃ－Ｎ振动频率变化的大小起重要作用。计算所得的由Ｓｔａｒｋ效应所引起Ｃ－Ｎ振动频率变化的斜率与实验结果相符。

Abstract Potential Dependence,Vibrational Frequency,copper-electrode,Silver-electrode,Relativistic density-functional calculationAcknowledgements This work was supported by the National Natural Science Foundationof China and ChinaPostdoctoral Science Foundation.