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

作者：Deng Shu-Fen; Huang Wei; Zhang Ji-Fang; Lin Ling; He Jia-Wei; Bian Xun-Tao; Chen Wen-Kai; Sun Jian-Jun^*

来源：Acta Physico - Chimica Sinica, 2015, 31(10): 1872-1879.

DOI：10.3866/PKU.WHXB201509072

• Tautomerism
• Dicyandiamide
• Surface enhanced Raman scatting
• Density functional theory
• Au cluster

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 Au, 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.

• 出版日期2015-10-15
• 单位福州大学