Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters

被引：2

作者：

Wei, Jianyu ^{[1
]}

Kahlal, Samia ^{[1
]}

Halet, Jean-Francois ^{[2
]}

Munoz-Castro, Alvaro ^{[3
]}

Saillard, Jean-Yves ^{[1
]}

机构：

[1] Univ Rennes, Inst Sci Chim Rennes, CNRS, UMR 6226, F-35000 Rennes, France

[2] Natl Inst Mat Sci St Gobin, Lab Innovat Key Mat & Struct, CNRS, IRL 3629, Tsukuba, Ibaraki 3050044, Japan

[3] Univ Autonoma Chile, Grp Quim Inorgan & Mat Mol, Fac Ingn, Santiago 2801, Chile

来源：

INORGANIC CHEMISTRY | 2022年 / 61卷 / 23期

关键词：

STRUCTURAL-CHARACTERIZATION; OPTICAL-PROPERTIES; CLUSTER COMPOUNDS; AG;

D O I：

10.1021/acs.inorgchem.2c01022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The controlled structural modification of ligand-protected gold clusters is evaluated by a proper variation of the size and shape of N-heterocyclic carbene (NHC) ligands. Density functional theory calculations show that the Au13 core of [Au13(NHC)8Br4]+ can be shaped into an icosahedron and/or a so far unexpected cuboctahedron depending on the sterical effect inferred by the NHC ligand side arms. As a result, the cluster properties can be modified, encouraging further exploration on controlled core isomerization in ligated gold cluster chemistry.

引用

页码：8623 / 8628

页数：6