Issue 21, 2013
From the journal:

Physical Chemistry Chemical Physics

Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs†

Andrew J. Logsdail,ab   Z. Y. Lic  and  Roy L. Johnston*a  

* Corresponding authors

a School of Chemistry, University of Birmingham, Edgbaston, Birmingham, UK
E-mail: r.l.johnston@bham.ac.uk
Fax: +44 (0)121 414 4403
Tel: +44 (0)121 414 7477

b Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, UK

c Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham, UK

Abstract

The structural preferences of nanoparticles are important for understanding their chemical properties and potential applications, and remain widely debated. Based on recent experimental observations, we present calculations on the stability of high-symmetry AuN and PdN clusters of various structural motifs, performing a systematic search of faceting preferences using mathematical constructs, a semi-empirical potential with two different parameter sets, and a quasi-Newtonian minimisation technique. We have studied the preferred ratios of (100) and (111) faces for two experimentally observed nanostructures: (a) FCC crystals, comparing octahedra with 8 (111) faces to cuboctahedra where the vertices have been systematically removed (for N < 1500); and (b) Marks-decahedra, with differing “stellation” depths (for N < 6000). For PdN and AuN we see preference towards minimisation of (100) surfaces using the parameter sets of both Cleri and Rosato [Cleri and Rosato, Phys. Rev. B: Condens. Matter Mater. Phys., 1993, 48, 22] and Baletto et al. [Baletto et al., J. Chem. Phys., 2002, 116, 3856]. Fully stellated Marks-decahedra are found to be unfavourable at large sizes, with truncated facets identified which are similar to recent experimental observations. We find however that these stellations are deeper in PdN particles than AuN. Truncated-octahedra are found to prefer much reduced (100) surfaces and increased (111) surface areas.

Graphical abstract: Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs

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Article information

DOI
https://doi.org/10.1039/C3CP50978H
Article type
Paper
Submitted
05 Mar 2013
Accepted
13 Apr 2013
First published
15 Apr 2013

Phys. Chem. Chem. Phys., 2013,15, 8392-8400

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Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs

A. J. Logsdail, Z. Y. Li and R. L. Johnston, Phys. Chem. Chem. Phys., 2013, 15, 8392 DOI: 10.1039/C3CP50978H

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