DFT vibrational calculations of Rhodamine 6G adsorbed on silver: Analysis of tip-enhanced Raman spectroscopy
DFT vibrational calculations of Rhodamine 6G adsorbed on silver: Analysis of tip-enhanced Raman spectroscopy
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DOI：
10.1021/jp045771u
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发表时间：
2005-03-24
影响因子：
3.3
通讯作者：
Kawata, S
中科院分区：
文献类型：
--
作者：
Watanabe, H;Hayazawa, N;Kawata, S
我们早些时候报道的罗丹明6G(R6G)的尖端增强近场拉曼(TERS)带。太棒了。让我们来吧。2001,335,369.]，根据密度泛函理论(DFT)在6-311++G(DP)水平上进行了归属。拉曼光谱和红外光谱的强度以及振动模式的频率被用于谱带分配。这些振动模式，结合用含时密度泛函理论对共振电子跃迁的表征，可以预测R6G的共振拉曼散射和表面增强共振拉曼散射的光谱变化。此外，还详细分析了R6G的TERS谱，讨论了针尖与R6G分子的相互作用及其增强机制。最后，我们提出了一种新的拉曼光谱技术，能够检测亚纳米级的分子振动。
The tip-enhanced near-field Raman (TERS) bands of Rhodamine 6G (R6G), that we reported earlier [Chem. Phys. Lett. 2001, 335, 369.], are assigned on the basis of density-functional theory (DFT) calculations at the 6-311++G(dp) level. The Raman and infrared intensities as well as frequencies of the vibrational modes are used for band assignments. These vibrational modes, in combination with characterization of resonant electronic transitions using time-dependent DFT calculations, predict spectral changes in resonant Raman and surface-enhanced resonant Raman scatterings of R6G. Moreover, the TERS spectra of R6G are analyzed in detail, where interactions between the tip and R6G molecules and their enhancement mechanisms are discussed. Finally, we propose a novel Raman spectroscopy technique capable of detecting molecular vibrations at subnanometer scale.