The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18- Nanocluster

被引：27

作者：

Pohjolainen, Emmi ^{[1
]}

Hakkinen, Hannu ^{[1
,2
]}

Clayborne, Andre ^{[2
]}

机构：

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

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 17期

基金：

芬兰科学院;

关键词：

ELECTRONIC-STRUCTURE; GOLD NANOCLUSTERS; AU-25; THIOLATE; CLUSTERS; INTERFACE; ALGORITHM;

D O I：

10.1021/acs.jpcc.5b01068

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：

We present a density functional theory (DFT) investigation On the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au-25(XR)(18)(-) nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)(2)Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au-Au and Au-X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra, We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au-25(XR)(18)(-) cluster and further explain the diverse role of ligand substitution.

引用

页码：9587 / 9594

页数：8