Volume 152, 2011
From the journal:

Faraday Discussions

Aurophilic attractions between a closed-shell molecule and a goldcluster

Pekka Pyykkö,*ab   Xiao-Gen Xiongb  and  Jun Lib  

* Corresponding authors

a Department of Chemistry, University of Helsinki, POB 55 (A. I. Virtasen aukio 1), Helsinki, Finland
E-mail: Pekka.Pyykko@helsinki.fi
Fax: +358 9 19150169
Tel: +358 9 19150171

b Department of Chemistry, Tsinghua University, Beijing, China

Abstract

The attractions between a closed-shell gold cluster and a closed-shell Au(I) molecule are theoretically studied, and related to monomer properties. The results suggest that the Au(I) mainly interacts with the nearest gold atoms and that the interaction is roughly proportional to the number of nearest neighbours. Different functionals are compared. The SCS-MP2 results are close to the CCSD(T) ones for the systems studied. The question of ionic contributions to the stability of ‘staple’ structures is raised.

  • This article is part of the themed collection: Gold
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Article information

DOI
https://doi.org/10.1039/C1FD00018G
Article type
Paper
Submitted
11 Feb 2011
Accepted
10 Mar 2011
First published
18 Jul 2011

Faraday Discuss., 2011,152, 169-178

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Aurophilic attractions between a closed-shell molecule and a gold cluster

P. Pyykkö, X. Xiong and J. Li, Faraday Discuss., 2011, 152, 169 DOI: 10.1039/C1FD00018G

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