Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters

Logsdail, Andrew J.; Johnston, Roy L.

doi:10.1039/c2ra20309j

Cited by 17 publications

(21 citation statements)

References 43 publications

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“…In order for mixing at the interface to be prevented, the rate of Pd deposition should be sufficient to form a stabilising wetting layer before any substitutions between the metals can occur. This is consistent with other theoretical calculations conducted for small AuPd clusters, which indicate that increasing shell thickness can improve the stability of segregated structures [68]. …”

Section: Pd/ausupporting

confidence: 92%

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Interfacial Structures and Bonding in Metal-Coated Gold Nanorods

Chantry

Atanasov

Horswell

et al. 2014

Structure and Bonding

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We present a topical review of research in the field of metal-coated gold nanorods. By combining synthetic design strategies with state-of-the art characterisation techniques (particularly aberration-corrected scanning transmission electron microscopy) and molecular dynamic simulations, we demonstrate the potential to gain a fundamental understanding of, and control over, the atomic detail of metalmetal bonding at the interfaces of core-shell nanorods and nanoparticles. This analysis is facilitated by making comparisons between the related bimetallic systems: AuRh, AuPd and AuPt.

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Section: Pd/ausupporting

confidence: 92%

“…There are several empirical many-body potentials based on the second moment approximation to tight-binding theory [62], the most widely applied for studying NAs being the Gupta potential [63,64]. This potential has been used to study static and dynamic properties of NAs with hundreds or thousands of atoms [58,[65][66][67][68].…”

Section: Spectroscopymentioning

confidence: 99%

Interfacial Structures and Bonding in Metal-Coated Gold Nanorods

Chantry

Atanasov

Horswell

et al. 2014

Structure and Bonding

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“…the number and types of atoms in the cluster), guided by an approximation of the interatomic interaction potential of each candidate clusterconfiguration [18]. Examples of such interaction potentials are the Gupta potential ( [5], [2], [21]) and the Lennard-Jones potential ( [8], [12], [25]). Additionally, an energy-optimizing GA is generally combined with a local minimization method, such as the quasi-Newtonian conjugate gradient minimization L-BFGS (Limited-memory Broyden-Fletcher-GoldfarbShanno) [20].…”

Section: Introductionmentioning

confidence: 99%

Cluster energy optimizing genetic algorithm

Kazakova

Rahman

2013

Proceedings of the 15th Annual Conference on Genetic and Evolutionary Computation

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Nanoclusters are small clumps of atoms of one or several materials. A cluster possesses a unique set of material properties depending on its configuration (i.e. the number of atoms, their types, and their exact relative positioning). Finding and subsequently testing these configurations is of great interest to physicists in search of new advantageous material properties. To facilitate the discovery of ideal cluster configurations, we propose the Cluster Energy Optimizing GA (CEO-GA), which combines the strengths of Johnston's BCGA [18], Pereira's H-C&S crossover [25], and two new mutation operators: Local Spherical and Center of Mass Spherical. The advantage of CEO-GA is its ability to evolve optimally stable clusters (those with lowest potential energy) without relying on local optimization methods, as do other commonly used cluster evolving GAs, such as BCGA.

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“…For instance, segregated structures have been reported, i.e. Pd(core)@Au(shell) 12 , Au(core)@Pd(shell) 13,14,15 , random solid solutions 16 , and multi-layer structures 17 . Li et al 18 produced Au@Pd nanoparticles by thermal decomposition of PdCl 2 on previously synthesized Au seeds, and Nutt et al 19 deposited Pd onto Au NPs.…”

Section: Introductionmentioning

confidence: 99%

Gold–palladium core@shell nanoalloys: experiments and simulations

Spitale

Pérez

Mejía-Rosales

et al. 2015

Phys. Chem. Chem. Phys.

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In this work, we report a facile synthesis route, structural characterization, and full atomistic simulations of gold-palladium nanoalloys. Through aberration corrected-STEM, UV-vis and EDS chemical analysis, we were able to determine that Au(core)-Pd(shell) bimetallic nanoparticles were formed. Using different computational approaches, we were capable to establish how the size of the core and the thickness of the shell will affect the thermodynamic stability of several core-shell nanoalloys. Finally, grand canonical simulations using different sampling procedures were used to study the growth mechanism of Pd atoms on Au seeds of different shape.

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Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters

Cited by 17 publications

References 43 publications

Interfacial Structures and Bonding in Metal-Coated Gold Nanorods

Interfacial Structures and Bonding in Metal-Coated Gold Nanorods

Cluster energy optimizing genetic algorithm

Gold–palladium core@shell nanoalloys: experiments and simulations

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