锂掺杂二甲醚团簇光电子各向异性的幻数
Magic Numbers for the Photoelectron Anisotropy in Li-Doped Dimethyl Ether Clusters
摘要：
用光电子速度图成像方法研究了Li（CH $_3$ OCH $_3$）$_n$团簇（1 $\leq$ n $\leq$ 175）的光电子各向异性.与密度泛函计算的比较揭示了幻数n=4，5和6，这是由于最高占据分子轨道的对称电荷分布具有高的s-特征。由于这三个簇大小中的每一个对应于第一配位壳的完成，因此它们可以被认为是“第一配位壳的异构基序”。Li（CH $_3$ OCH $_3$）$_n$和Na（CH $_3$ OCH $_3$）$_n$之间的光电子各向异性、垂直电离能和蒸发速率的差异可以根据它们的溶剂化壳层、原子电离能、极化率、金属-氧键、配体-配体相互作用的差异以及协同效应来合理化。
英文摘要：
Photoelectron velocity map imaging of Li(CH$_3$OCH$_3$)$_n$ clusters (1 $\leq$ n $\leq$ 175) is used to search for magic numbers related to the photoelectron anisotropy. Comparison with density functional calculations reveals magic numbers at n=4, 5, and 6, resulting from the symmetric charge distribution with high s-character of the highest occupied molecular orbital. Since each of these three cluster sizes correspond to the completion of a first coordination shell, they can be considered as 'isomeric motifs of the first coordination shell'. Differences in the photoelectron anisotropy, the vertical ionization energies and the enthalpies of vaporization between Li(CH$_3$OCH$_3$)$_n$ and Na(CH$_3$OCH$_3$)$_n$ can be rationalized in terms of differences in their solvation shells, atomic ionization energies, polarizabilities, metal-oxygen bonds, ligand-ligand interactions, and by cooperative effects.
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