The halogen analogs of thiolated gold nanoclusters

被引：32

作者：

Jiang, De-en ^{[1
]}

Walter, Michael ^{[2
]}

机构：

[1] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA

[2] Freiburg Mat Res Ctr, D-79104 Freiburg, Germany

来源：

NANOSCALE | 2012年 / 4卷 / 14期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; PROTECTED AU-38; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; KDA GOLD; CLUSTER; NANOPARTICLES; CORE; SUPERATOM;

D O I：

10.1039/c2nr30377a

中图分类号：

O6 [化学];

学科分类号：

070301 [无机化学];

摘要：

Is it possible to replace all the thiolates in a thiolated gold nanocluster with halogens while still maintaining the geometry and the electronic structure? In this work, we show from density functional theory that such halogen analogs of thiolated gold nanoclusters are highly likely. Using Au25X18- as an example, where X F, Cl, Br, or I replaces -SR, we find that Au25Cl18- demonstrates a high similarity to Au-25(SR)(18)(-) by showing Au-Cl distances, Cl-Au-Cl angles, band gap, and frontier orbitals similar to those in Au-25(SR)(18)(-). DFT-based global minimization also indicates the energetic preference of staple formation for the Au25Cl18- cluster. The similarity between Au-m(SR)(n) and AumXn could be exploited to make viable AumXn clusters and to predict structures for Au-m(SR)(n).

引用

页码：4234 / 4239

页数：6

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