期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 40, 页码 10526-10533出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp407494v
关键词
-
资金
- German Academic Exchange Service (DAAD)
- Academy of Finland
The recently reported crystal structure of the Au-28(TBBT)(20) cluster (TBBT: p-tert-butylbenzenethiolate) is analyzed with (time-dependent) density functional theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au-3(SR)(4) binding motif. The cluster can be formulated as Au-14(Au-2(SR)(3))(4)(Au-3(SR)(4))(2). The electronic structure of the Au-14(6+) core and the ligancl-protected cluster were analyzed, and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and circular dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据