双氰胺在金团簇上吸附的密度泛函理论和表面增强拉曼光谱研究

doi:10.3866/PKU.WHXB201509072

Abstract

Abstract:

Dicyandiamide is a dimer of cyanamide that generally isomerizes into imino and amino forms. The behaviors of tautomeric dicyandiamide adsorbed on gold surface were studied by the density functional theory method combined with surface enhanced Raman spectroscopy (SERS). By using DFT method the energies, molecular orbital, vibration spectral information of imino and amino forms of dicyandiamide and the SERS spectra of tautomeric dicyandiamide adsorbed on Au clusters were given. The results show that both tautomeric dicyandiamides form stable complexes with Au₃ clusters, and the N(2) atom preferentially adsorbs on Au clusters. The experimental results are consistent with the calculated results, which show that the tautomeric dicyandiamides coexist on the Au substrate, are adsorbed vertically on the gold surface through the N(2) atom, and the SERS enhancement factors conform to electromagnetic-field enhancement mechanism.

Key words: Tautomerism, Dicyandiamide, Surface enhanced Raman scatting, Density functional theory, Au cluster

Shu-Fen. DENG,Wei. HUANG,Ji-Fang. ZHANG,Ling. LIN,Jia-Wei. HE,Xun-Tao. BIAN,Wen-Kai. CHEN,Jian-Jun. SUN. Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters[J].Acta Phys. -Chim. Sin., 2015, 31(10): 1872-1879.

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Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters

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