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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Au_n-Dithienylethene Systems (n = 3, 19, 25)
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Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Au_n-Dithienylethene Systems (n = 3, 19, 25)

机译：混合金_n-二噻吩基乙烯体系的构象和光学性质的密度泛函理论研究（n = 3，19，25）

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摘要

We present a theoretical study of Au_n-dithienylethene hybrid systems (n = 3, 19, 25), where the organic molecule is covalently linked to a nanometer-scaled gold nanoparticle (NP). We aim at gaining insights on the optical properties of such photochromic devices and proposing a size-limited gold aggregate model able to recover the optical properties of the experimental system. We thus present a DFTbased calculation scheme to model the ground-state (conformation, energetic parameters) and excited-state properties (UV-visible absorption spectra) of this type of hybrid systems. Within this framework, the structural parameters (adsorption site, orientation, and internal structure of the photochrome) are found to be slightly dependent on the size/shape of the gold aggregate. The influence of the gold fragment on the optical properties of the resulting hybrid system is then discussed with the help of TD-DFT combined with an analysis of the virtual orbitals involved in the photochromic transitions. We show that, for the open hybrid isomer, the number of gold atoms is the key parameter to recover the photoactive properties that are experimentally observed. On the contrary, for hybrid closed systems, the three-dimensional structure of the metallic aggregate is of high impact. We thus conclude that Au_(25) corresponds to the most appropriate fragment to model nanometer-sized NP-DTE hybrid device.
机译：我们提出了Au_n-二噻吩乙烯乙烯杂化系统（n = 3、19、25）的理论研究，其中有机分子与纳米级金纳米粒子（NP）共价连接。我们旨在获得对此类光致变色器件的光学性能的见识，并提出能够恢复实验系统光学性能的尺寸受限的金聚集体模型。因此，我们提出了一种基于DFT的计算方案，以对这种类型的混合系统的基态（构象，高能参数）和激发态特性（紫外可见吸收光谱）建模。在此框架内，发现结构参数（光铬的吸附位点，取向和内部结构）在一定程度上取决于金聚集体的大小/形状。然后借助TD-DFT，结合对光致变色跃迁所涉及的虚拟轨道的分析，讨论了金碎片对所得混合系统光学性质的影响。我们表明，对于开放的杂化异构体，金原子数是恢复实验观察到的光敏性能的关键参数。相反，对于混合封闭系统，金属骨料的三维结构影响很大。因此，我们得出结论，Au_（25）对应于模拟纳米尺寸NP-DTE混合器件的最合适片段。

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