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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Comparative Analysis of Small Atomically Precise Copper Clusters
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Computational Comparative Analysis of Small Atomically Precise Copper Clusters

机译：小原子精确铜集群的计算比较分析

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摘要

Atomically precise copper clusters (APC) have attracted attention for their promise in sensing, water remediation, and electrochemical technologies. However, smaller-sized APCs and the evolution of their properties as a function of size and composition are not clearly understood. Here, we have performed an investigation into the electronic structure, geometry, and optical properties of small atomically precise copper clusters using density functional theory (DFT) and time-dependent DFT. Through comparative analysis, we show that the electronic structures of the experimentally characterized clusters, Cu-4(PN(C6H5)(2)CH)(4) and Cu-4(SN2C7H11)(4), are similar with the closed-shell superatom character 1S(2)1P(2). By changing the ligand on Cu-4(PN(C6H5)(2)CH)(4) and Cu-4(SN2C7H11)(4), there were no major changes observed in the tetrahedral Cu-4 core geometry, electronic structure, or optical spectra. However, a change in the anchor atom causes an increase in the electronic gap and induces a hypochromic shift in the onset peak in the optical spectrum of the small clusters. Increasing the copper core size showed small changes Cu-Cu bond lengths, lower electronic gap values, and a bathochromic shift in the optical spectra. Computational results not only provide detailed physical insight into APCs but also aid in identifying compound compositions of small atomically precise nanoclusters from data collected in the experiment.
机译：原子上精确的铜集群（APC）引起了对传感，水修复和电化学技术的承诺的关注。然而，没有清楚地理解较小的APC和作为尺寸和组成函数的性质的演变。这里，我们使用密度泛函理论（DFT）和时间依赖性DFT对电子结构，几何形状和光学特性进行了研究。通过对比分析，我们表明实验表征簇的电子结构Cu-4（Pn（C6H5）（2）CH）（4）和Cu-4（Sn 2 C7H11）（4）类似于封闭壳超大字符1s（2）1p（2）。通过改变Cu-4上的配体（Pn（C6H5）（2）CH）（4）和Cu-4（Sn2C7H11）（4），在四面体Cu-4芯几何形状，电子结构中没有观察到的重大变化，或光谱。然而，锚原子的变化导致电子间隙的增加，并在小簇的光谱中引起起始峰值中的次译中。增加铜芯尺寸表明Cu-Cu键长度，较低的电子间隙值和光学光谱中的碱基转换。计算结果不仅提供了对APC的详细的物理洞察力，而且还有助于鉴定实验中收集的数据的小原子精确纳米能器的复合组合物。

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