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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Electronic relaxation dynamics in [Au-25(SR)(18)](-1) (R = CH3, C2H5, C3H7, MPA, PET) thiolate-protected nanoclusters
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Electronic relaxation dynamics in [Au-25(SR)(18)](-1) (R = CH3, C2H5, C3H7, MPA, PET) thiolate-protected nanoclusters

机译：[AU-25（SR）（18）]（ - 1）（R = CH3，C2H5，C3H7，MPA，PET）硫醇酸酯纳米能器中的电子弛豫动态

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摘要

We investigate the excited electron dynamics in [Au-25(SR)(18)](-1) (R = CH3, C2H5, C3H7, MPA, PET) [MPA = mercaptopropanoic acid, PET = phenylethylthiol] nanoparticles to understand how different ligands affect the excited state dynamics in this system. The population dynamics of the core and higher excited states lying in the energy range 0.00-2.20 eV are studied using a surface hopping method with decoherence correction in a real-time DFT approach. All of the ligated clusters follow a similar trend in decay for the core states (S-1-S-6). The observed time constants are on the picosecond time scale (2-19 ps), which agrees with the experimental time scale, and this study confirms that the time constants observed experimentally could originate from core-to-core transitions and not from core-to-semiring transitions. In the presence of higher excited states, R = H, CH3, C2H5, C3H7, and PET demonstrate similar relaxations trends whereas R = MPA shows slightly different relaxation of the core states due to a smaller gap between the LUMO+1 and LUMO+2 gap in its electronic structure. The S-1 (HOMO -> LUMO) state gives the slowest decay in all ligated clusters, while S-7 has a relatively long decay. Furthermore, separate electron and hole relaxations were performed on the [Au-25(SCH3)(18)](-1) nanocluster to understand how independent electron and hole relaxations contribute to the overall relaxation dynamics.
机译：我们研究了[AU-25（SR）（18）]（ - 1）（R = CH 3，C 2 H 5，C3H7，MPA，PET）[MPA =巯基丙酸，PET =苯乙烯]纳米颗粒的激发电子动力学，以了解如何不同配体在该系统中影响激发的状态动态。在实时DFT方法中使用表面跳频方法研究了在0.00-2.20eV中的能量范围内的核心和更高激发态的群体动态。所有连接簇都遵循核心状态衰变的类似趋势（S-1-S-6）。观察到的时间常数在皮秒上尺度（2-19 ps），这与实验时间规模同意，并且本研究证实了通过实验观察到的时间常数可能来自核心转变，而不是来自核心转变 - 过渡过渡。在较高激发态的存在下，R = H，CH3，C2H5，C3H7和PET展示了类似的松弛趋势，而R = MPa由于LumO + 1和Lumo + 2之间的差距较小，因此r = MPa显示核心状态略微不同其电子结构中的差距。 S-1（HOMO - > Lumo）状态在所有连接簇中给出最慢的衰减，而S-7具有相对较长的衰减。此外，对[AU-25（SCH3）（18）]（ - 1）纳米光刻进行单独的电子和孔松弛，以了解独立的电子和孔松弛如何有助于整体松弛动态。

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