Pei Yong, Gao Yi, Shao Nan, Zeng Xiao Cheng
Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
J Am Chem Soc. 2009 Sep 30;131(38):13619-21. doi: 10.1021/ja905359b.
The precise atomic structure of the recently synthesized "magic cluster" Au(20)(SR)(16) is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au(8) core and four level-3 extended staple motifs (-RS-Au-RS-Au-RS-Au-RS-). The simulated optical absorption spectra of the lowest-energy structures are in good agreement with the measured spectrum. The Au(20)(SR)(16) cluster, with a low Au/SR ratio of 1.25:1, may represent a structural evolution from core-free homoleptic clusters Au(SR) to core-stacked clusters.
通过从头算计算和全局极小值搜索预测了最近合成的“神奇簇”Au(20)(SR)(16)的精确原子结构。该簇包含一个长形的Au(8)核和四个三级扩展短链基序（-RS-Au-RS-Au-RS-Au-RS-）。最低能量结构的模拟光吸收光谱与测量光谱吻合良好。Au(20)(SR)(16)簇的Au/SR比低至1.25:1，可能代表了从无核同配簇[Au(SR)]N到核堆叠簇的结构演变。
