裸金纳米团簇和钝化金纳米团簇的手性
Chirality in Bare and Passivated Gold Nanoclusters
摘要：
在裸金纳米团簇（Au $_{28}$和Au $_{55}) and thiol-passivated (Au$ _{28}（SCH $_{3})$ _{16} $ and Au$ _{38}（SCH_{3}）_{24}）的最低能量异构体中发现了手性结构。利用Hausdorff手性测度计算了手性团簇中存在的手性程度。我们发现钝化团簇的手性指数较高，并随团簇尺寸的增大而减小。这些结果与最近报道的谷胱甘肽钝化的金纳米团簇的手性活性是一致的，并为这些新化合物中存在手性提供了理论支持。
英文摘要：
Chiral structures have been found as the lowest-energy isomers of bare (Au$_{28}$ and Au$_{55}) and thiol-passivated (Au$_{28}(SCH$_{3})$_{16}$ and Au$_{38}(SCH_{3})_{24}) gold nanoclusters. The degree of chirality existing in the chiral clusters was calculated using the Hausdorff chirality measure. We found that the index of chirality is higher in the passivated clusters and decreases with the cluster size. These results are consistent with the observed chiroptical activity recently reported for glutahione-passivated gold nanoclusters, and provide theoretical support for the existence of chirality in these novel compounds.
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