Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au 24 Pt(SH) 18 and Au 24 Pt(SC 3 H 7 ) 18
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au 24 Pt(SH) 18 and Au 24 Pt(SC 3 H 7 ) 18
复制标题
Pt 掺杂对纳米颗粒发射影响的表征：Au 24 Pt(SH) 18 和 Au 24 Pt(SC 3 H 7 ) 18 的理论研究
DOI：
10.1039/d2fd00110a
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发表时间：
2023
影响因子：
3.4
通讯作者：
Aikens, Christine M.
中科院分区：
文献类型：
--
作者：
Havenridge, Shana;Weerawardene, K. L.;Aikens, Christine M.
纳米技术的发展使原子精度的功能化材料的制造成为可能。特别是巯基保护的金纳米团簇，由于其具有高稳定性和可调的结构-性质关系，已成为文献研究的焦点。除了由于尺寸和形状的差异而调整性质之外，杂原子掺杂已经成为通过混合来自过渡金属原子的不同原子d特征来调节这些系统的性质的令人兴奋的方式。值得注意的是，Au 24 Pt（SR）18簇合物显示出令人难以置信的催化性能，但在光化学领域却有所欠缺。Pt掺杂剂对光致发光机制和激发态动力学的影响已经由一些实验组进行了研究，但是由于掺杂而产生的差异的起源还没有彻底澄清。本文采用密度泛函理论（DFT）方法，对Au 24 Pt（SR）18和[Au 25（SR）18]1-的几何构型、光学性质和光致发光性质进行了研究.此外，由于这些集群已显示出略有不同的几何和光学性质的不同的配体，分析完成与氢和丙基配体，以确定钝化配体的作用。
Developments in nanotechnology have made the creation of functionalized materials with atomic precision possible. Thiolate-protected gold nanoclusters, in particular, have become the focus of study in literature as they possess high stability and have tunable structure–property relationships. In addition to adjustments in properties due to differences in size and shape, heteroatom doping has become an exciting way to tune the properties of these systems by mixing different atomic d characters from transition metal atoms. Au24Pt(SR)18 clusters, notably, have shown incredible catalytic properties, but fall short in the field of photochemistry. The influence of the Pt dopant on the photoluminescence mechanism and excited state dynamics has been investigated by a few experimental groups, but the origin of the differences that arise due to doping has not been clarified thoroughly. In this paper, density functional theory methods are used to analyze the geometry, optical and photoluminescent properties of Au24Pt(SR)18 in comparison with those of [Au25(SR)18]1−. Furthermore, as these clusters have shown slightly different geometric and optical properties for different ligands, the analysis is completed with both hydrogen and propyl ligands in order to ascertain the role of the passivating ligands.