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

引用本文: 邓淑芬, 黄溦, 张继芳, 林玲, 何嘉伟, 卞勋涛, 陈文凯, 孙建军. 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[J]. 物理化学学报, 2015, 31(10): 1872-1879. doi: 10.3866/PKU.WHXB201509072 shu

Citation: DENG Shu-Fen, HUANG Wei, ZHANG Ji-Fang, LIN Ling, HE Jia-Wei, BIAN Xun-Tao, CHEN Wen-Kai, SUN Jian-Jun. Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters[J]. Acta Physico-Chimica Sinica, 2015, 31(10): 1872-1879. doi: 10.3866/PKU.WHXB201509072 shu

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

邓淑芬 ^1, ,
黄溦 ^1, ,
张继芳 ^1, ,
林玲 ^1, ,
何嘉伟 ^1, ,
卞勋涛 ^1, ,
陈文凯 ^2, ,
孙建军 ^1,

基金项目:
国家自然科学基金(J1103303, 21475023, 21275030) (J1103303, 21475023, 21275030)

十二五&rdquo

国家科技支撑计划项目(2012BAD29B06)资助 (2012BAD29B06)

摘要:

双氰胺是氰胺的二聚体, 具有亚氨式和氨式两种互变异构体. 将表面增强拉曼光谱(SERS)与密度泛函理论(DFT)结合, 研究了互变异构的双氰胺分子在金表面的吸附行为. 通过理论计算获得了亚氨式和氨式双氰胺分子的能量、分子轨道和光谱信息, 以及双氰胺分子吸附在金簇表面的SERS响应. 计算结果表明两种异构化的双氰胺分子都与Au₃簇形成较稳定的复合物, 并且双氰胺分子中N₂原子优先吸附在金簇表面. 拉曼实验结果与计算结果较为吻合, 进一步说明具有互变异构的双氰胺分子在金基底中共存, 并通过N₂原子垂直吸附到金表面, 符合SERS电磁场增强机制.

关键词:

English

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

1.
1 Key Laboratory of Analysis and Detection for Food Safety, Fuzhou University, Fuzhou 350108, P. R. China;
2 College of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China
Received Date: 11 June 2015
Available Online: 10 October 2015
Fund Project:
国家自然科学基金(J1103303, 21475023, 21275030)

十二五&rdquo

国家科技支撑计划项目(2012BAD29B06)资助

Abstract:

Dicyandiamide is a dimer of cyanamide that generally isomerizes into imino and amino forms. The behaviors of tautomeric dicyandiamide adsorbed on ld 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 ld surface through the N(2) atom, and the SERS enhancement factors conform to electromagnetic-field enhancement mechanism.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

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

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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