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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Probing Raman Enhancement in a Dopamine?Ti_2O_4 Hybrid Using Stretched Molecular Geometries
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Probing Raman Enhancement in a Dopamine?Ti_2O_4 Hybrid Using Stretched Molecular Geometries

机译：使用拉伸的分子几何结构探测多巴胺？Ti_2O_4杂化物中的拉曼增强

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摘要

Hybrids consisting of a metal oxide nanoparticle and a molecule show strong enhancement of Raman modes due to an interfacial charge transfer process that induces the formation of midgap states, thereby reducing the effective gap compared to that of the nanoparticle and creating the posibility of an electronic resonance at energies substantially lower than the nanoparticles's band gap. We have developed a simple methodology to mimic the presence of the nanoparticle through a deformation of the bond involved in the chemical binding between the two entities forming the hybrid. The results provide a convincing interpretative frame to the enhancements observed in Raman spectra when all atoms are included. In addition, these enhancements can be correlated to a crossing of excited molecular orbitals that take part in the virtual excitation associated with the Raman process. We illustrate our method for the dopamine?Ti_2O_4 hybrid using the most acidic molecular O?H bond as the control parameter for the deformation.
机译：由金属氧化物纳米颗粒和分子组成的杂化体由于界面电荷转移过程而引起拉曼模态的增强，该过程诱导了中间能隙状态的形成，从而与纳米颗粒相比减小了有效缝隙，并产生了电子共振的可能性。能量远低于纳米粒子的带隙。我们已经开发出一种简单的方法来模拟纳米粒子的存在，该变形是通过参与形成杂交体的两个实体之间化学键合中涉及的键的变形来模拟的。当包含所有原子时，结果为拉曼光谱中观察到的增强提供了令人信服的解释框架。另外，这些增强可以与参与与拉曼过程相关的虚拟激发的激发分子轨道的交叉相关。我们用最酸性的分子O？H键作为变形的控制参数来说明多巴胺？Ti_2O_4杂化体的方法。

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