【摘要】 本文以密度泛函理论(density functional theory,简称DFT)采用B3LYP混合泛函和6-31++G(d,p)基函数组计算的葡萄糖的分子振动光谱为根据,首次对葡萄糖分子的常规拉曼光谱(NRS)进行了详细的指认,并对葡萄糖分子的振动模式进行了归属。在以4-巯基吡啶为桥联剂分子修饰的银镜衬底上,观测到葡萄糖分子的表面增强拉曼散射(SERS),并对葡萄糖分子在银表面的吸附状态进行了分析。更多还原

【Abstract】 On the base of the vibration spectrum of glucose molecule calculated by the Density Functional Theory(DFT) at the B3LYP complex function,and 6-31++G(d,p) function group,the normal Raman spectrum(NRS) of glucose is assigned in detail in this paper.Surface enhanced Raman scattering(SERS) of the glucose molecule is observed on the substrate surface of the Ag mirror modified by 4-mercaptopyridine(4-MPY).And the adsorption state of the glucose molecule on the Ag surface is analyzed.更多还原