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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculations of One- and Two-Photon Absorption Spectra for Molecular Metal Chalcogenide Clusters with Electron-Acceptor Ligands
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Calculations of One- and Two-Photon Absorption Spectra for Molecular Metal Chalcogenide Clusters with Electron-Acceptor Ligands

机译：用电子 - 受体配体的分子金属硫属化物簇的单光子吸收光谱的计算

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摘要

We present calculated one- and two-photon absorption (OPA, TPA) spectra for molecular neutral, cation, and anion cadmium chalcogenide nonstoichiometric clusters [CdnE'(m')(ER)(m), E = S and Se, R = hydrogen, methyl, phenyl, para-nitrophenyl, para-cyanophenyl], ranging from less than 1 nm to more than 2 nm in size with well-defined structures. A systematic treatment of the clusters is carried out to assess the effects of size and ligand on their linear and nonlinear optical properties. Ligands and cluster size were found to have a large influence on the color and intensity of the electronic absorption spectra. TPA cross sections were found to increase linearly with cluster size. Electron-accepting ligands were also found to induce linear enhancement in TPA cross sections. Blue shifts of TPA maxima were observed for the first band with reduced molecular size. The effects of phenyl, para-nitrophenyl, and para-cyanophenyl substitutions, as well as changes in the chalcogenide atom, have been analyzed in detail.
机译：我们介绍了用于分子中性，阳离子和阴离子氯化镉酸镉的单光子吸收（OPA，TPA）光谱，非核化计量簇[CDNE'（M）（ER）（M），E = S和SE，R =氢，甲基，苯基，对硝基苯基，对 - 氰基苯基，尺寸范围小于1nm至超过2nm，具有明确定义的结构。进行了对簇的系统处理，以评估尺寸和配体在其线性和非线性光学性质上的影响。发现配体和簇大小对电子吸收光谱的颜色和强度产生了很大影响。发现TPA横截面与簇大小线性增加。还发现电子接受配体在TPA横截面中诱导线性增强。对于具有减少分子尺寸的第一条带，观察到TPA最大值的蓝色偏移。详细地分析了苯基，对硝基苯基和对氰基苯基取代的影响以及硫属化物原子的变化。

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