Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster

被引：52

作者：

Knoppe, Stefan ^{[1
]}

Malola, Sami ^{[2
]}

Lehtovaara, Lauri ^{[3
]}

Buergi, Thomas ^{[4
]}

Hakkinen, Hannu ^{[2
,3
]}

机构：

[1] Katholieke Univ Leuven, Dept Chem, B-3001 Heverlee, Belgium

[2] Univ Jyvaskyla, Nanosci Ctr, Dept Phys, FI-40014 Jyvaskyla, Finland

[3] Univ Jyvaskyla, Nanosci Ctr, Dept Chem, FI-40014 Jyvaskyla, Finland

[4] Univ Geneva, Dept Phys Chem, CH-1211 Geneva 4, Switzerland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 40期

基金：

芬兰科学院;

关键词：

GOLD CLUSTERS; CHIROPTICAL PROPERTIES; CRYSTAL-STRUCTURE; SHELL STRUCTURE; AU-38; ENANTIOMERS; SEPARATION; SPECTRA; INSIGHT; DIMER;

D O I：

10.1021/jp407494v

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：10526 / 10533

页数：8

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