Structural prediction of thiolate-protected Au38:: A face-fused bi-icosahedral Au core
Structural prediction of thiolate-protected Au38:: A face-fused bi-icosahedral Au core
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DOI：
10.1021/ja802975b
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发表时间：
2008-06-25
影响因子：
15
通讯作者：
Zeng, Xiao Cheng
中科院分区：
文献类型：
--
作者：
Pei, Yong;Gao, Yi;Zeng, Xiao Cheng
The lowest-energy structure of thiolate-group-protected Au-38 (SR)(24) is with ab initio computations. A unique bi-isocahedral Au-23 core is predicted for the Au-38(SR)(24) cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au-13 core for the [Au-25(SR)(18)](-) cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the "magic-number cluster [Au-25(SR)(18)](-), the high stability and selectivity of the magic-number Au-38(SR)(24) cluster is attributed to high structural compatibility between the bi-isocahedral Au-23 core and the 18 exterior staple motifs.
