Online citations, reference lists, and bibliographies.
← Back to Search

Interdependence Of Structure And Chemical Order In High Symmetry (PdAu)N Nanoclusters

A. Logsdail, R. Johnston
Published 2012 · Chemistry

Save to my Library
Download PDF
Analyze on Scholarcy
Share
In this work we study the stabilities of high-symmetry AuN, PdN and (AuPd)N clusters, for N < 1500, using mathematical constructs, a semi-empirical potential with two different parameter sets, and a quasi-Newtonian minimisation technique. For PdN clusters, both parameter sets tested result in preferences for icosahedral (Ih) structures for N < 1000 over other high-symmetry 12-vertex geometries; for AuN clusters we find a tendency towards face-centred cubic (FCC) structures at values of N lower than seen for PdN: parameter set I of Cleri and Rosato [Cleri and Rosato, Phys. Rev. B, 1993, 48, 22] gave a transition at N ≈ 650 to the I-Dh, whilst for parameter set II of Baletto et al. [Baletto et al., J. Chem. Phys., 2002, 116, 3856] this value was lower still. For (AuPd)N clusters we found that the preferred arrangement is (PdcoreAushell)N, with thin (monolayer) surface coverings of Au being most energetically favourable compared to the homogeneous clusters; however for parameter set II multiple layers of Au lead to energetic instability. (AucorePdshell)N clusters are not energetically favourable with thin coatings of Pd, however as the shell coating thickens so the stability improves. Ih structures are unfavourable compared to the Ino-decahedron and cuboctahedron for (AucorePdshell)N, whereas the FCC-type structures are strongly preferred for (PdcoreAushell)N. Overall, the strong tendency towards core–shell segregation is emphasised for parameter set I more than II, agreeing with previous work on smaller (AuPd)N clusters.
This paper references
10.1063/1.1492800
Density functional study of structural and electronic properties of bimetallic silver–gold clusters: Comparison with pure gold and silver clusters
V. Bonačić-Koutecký (2002)
10.1103/PHYSREVB.62.13188
Tight-binding study of relaxation in Rh N and Pd N clusters (9<=N<=165)
R. Guirado-López (2000)
10.1103/PHYSREVB.60.2000
Structure and energetics of Ni, Ag, and Au nanoclusters
K. Michaelian (1999)
10.1007/S004600050263
Structural evolution of larger gold clusters
C. Cleveland (1997)
10.1063/1.462305
Structure and energetics of model metal clusters
J. Uppenbrink (1992)
10.1039/B204069G
A theoretical study of atom ordering in copper–gold nanoalloy clusters
N. Wilson (2002)
10.1016/0009-2614(96)00636-7
NinAlm alloy clusters: analysis of structural forms and their energy ordering
J. Jellinek (1996)
10.1103/PHYSREVB.48.22
Tight-binding potentials for transition metals and alloys.
Cleri (1993)
10.1016/J.CPLETT.2003.09.062
Structures and electronic properties of Cu20, Ag20, and Au20 clusters with density functional method
Jinlan Wang (2003)
10.1103/PHYSREVB.80.035404
First-principles-based embedded atom method for PdAu nanoparticles
B. Shan (2009)
10.1021/NL070694A
Three-layer core/shell structure in Au-Pd bimetallic nanoparticles.
D. Ferrer (2007)
10.1038/nature06470
Three-dimensional atomic-scale structure of size-selected gold nanoclusters
Z. Li (2008)
10.1063/1.460169
The energetics and structure of nickel clusters: Size dependence
C. Cleveland (1991)
10.1038/nmat3143
Catalytically highly active top gold atom on palladium nanocluster.
H. Zhang (2011)
10.1021/JP9006075
Theoretical Studies of Palladium−Gold Nanoclusters: Pd−Au Clusters with up to 50 Atoms
Faye Pittaway (2009)
10.1103/PHYSREVB.58.1665
Atomic and electronic structures of Pd 13 and Pt 13 clusters
N. Watari (1998)
10.1080/00268979000100411
Potential energy functions for atomic solids
J. Murrell (1990)
10.1039/B305686D
Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
R. Johnston (2003)
10.1088/0957-4484/18/36/365706
Metallic behavior of Pd atomic clusters
F. Aguilera-Granja (2007)
10.1080/09500839008206493
Long-range Finnis–Sinclair potentials
A. Sutton (1990)
10.1080/01418618908205062
Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model
V. Rosato (1989)
10.1103/PHYSREVB.29.6443
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
M. Daw (1984)
10.1039/b303347c
Density functional study of palladium clustersElectronic supplementary information (ESI) available: Summary of calculated Pdn clusters (n?=?4?309) and their geometries. See http://www.rsc.org/suppdata/cp/b3/b303347c/
P. Nava (2003)
10.1039/B717388C
Nanoalloys: from theory to application. Preface.
R. Johnston (2008)
10.1016/S0009-2614(99)00957-4
Non-additive effects in small gold clusters
G. Bravo-Pérez (1999)
10.1103/PHYSREVB.23.6265
Lattice relaxation at a metal surface
R. Gupta (1981)
10.1007/S100530070053
Modelling gold clusters with an empirical many-body potential
N. Wilson (2000)
10.1063/1.1448484
Crossover among structural motifs in transition and noble-metal clusters
F. Baletto (2002)
10.1103/PHYSREVB.71.075403
Structural incoherency and structure reversal in bimetallic Au- Pd nanoclusters
H. Liu (2005)
10.1021/JP0713099
Combining Theory and Experiment to Characterize the Atomic Structures of Surface-Deposited Au309 Clusters†
B. C. Curley (2007)
10.1021/cr040090g
Nanoalloys: from theory to applications of alloy clusters and nanoparticles.
R. Ferrando (2008)
10.1126/SCIENCE.1079879
Au20: A Tetrahedral Cluster
Jun Li (2003)
10.1016/0370-1573(95)00083-6
Shells of atoms
T. P. Martin (1996)
10.1103/PHYSREVB.74.165423
Structural evolution of Au nanoclusters: From planar to cage to tubular motifs
Bokwon Yoon (2006)
10.1063/1.473339
Ab initio calculations of Ru, Pd, and Ag cluster structure with 55, 135, and 140 atoms
D. R. Jennison (1997)
10.1039/c004044d
Investigation of the structures and chemical ordering of small Pd-Au clusters as a function of composition and potential parameterisation.
R. Ismail (2010)
10.1103/REVMODPHYS.77.371
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
F. Baletto (2005)
10.1021/JP9630028
Atomic Sulfur and Chlorine Interaction with Pdn Clusters (n = 1−6): A Density Functional Study
G. Valerio (1997)
10.1103/PhysRevB.66.035418
Density-functional study of Au n ( n = 2 – 2 0 ) clusters: Lowest-energy structures and electronic properties
J. Wang (2002)
10.1063/1.2806993
Stability of small Pdn (n=1-7) clusters on the basis of structural and electronic properties: a density functional approach.
Bulumoni Kalita (2007)



This paper is referenced by
10.1021/ACS.JPCC.7B00286
Theoretical Study of Hydrogen Adsorption on Au@Pd Icosahedral Nanoparticle
M. Sandoval (2017)
10.1039/c3cp50978h
Faceting preferences for Au(N) and Pd(N) nanoclusters with high-symmetry motifs.
A. Logsdail (2013)
10.1039/c4cp06012a
Gold-palladium core@shell nanoalloys: experiments and simulations.
A. Spitale (2015)
10.1021/nn500963m
Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production.
R. Su (2014)
10.1145/2463372.2463536
Cluster energy optimizing genetic algorithm
V. A. Kazakova (2013)
10.1007/978-3-319-01493-7_2
Calculating the Structural Preference of High Symmetry Clusters for \({\text {Pd}}_{N}\), \({\text {Au}}_{N}\), and \(({\text {PdAu}})_{N}\)
A. Logsdail (2013)
10.1021/JP4061686
Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential
R. Marchal (2013)
10.1021/ACS.JPCC.5B03577
Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters
A. L. Gould (2015)
10.1016/J.JALLCOM.2016.06.033
AunPdm nanoclusters supported on bundles of nanotubes and graphite surface: A comprehensive molecular dynamics study
H. Akbarzadeh (2016)
10.1021/ACS.JPCLETT.6B02181
Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design.
A. L. Gould (2016)
10.1007/430_2013_139
Interfacial Structures and Bonding in Metal-Coated Gold Nanorods
Ruth L. Chantry (2014)
Characterising the structure and properties of bimetallic nanoparticles
Ruth L. Chantry (2013)
10.1021/acsnano.6b07409
Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study.
Cong-Qiao Xu (2017)
10.1039/c3nr02560h
An atomistic view of the interfacial structures of AuRh and AuPd nanorods.
R. Chantry (2013)
10.1039/c4dt01309c
Well-controlled metal co-catalysts synthesised by chemical vapour impregnation for photocatalytic hydrogen production and water purification.
R. Su (2014)
10.1039/c4cp00753k
Segregation effects on the properties of (AuAg)₁₄₇.
A. L. Gould (2014)
10.1140/EPJB/E2017-80280-7
Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1 − 5, 147) and monometallic Au and Ag low-energy surfaces
A. L. Gould (2018)
Semantic Scholar Logo Some data provided by SemanticScholar