Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

Rossi, Giulia; Ferrando, Riccardo; Rapallo, Arnaldo; Fortunelli, Alessandro; Curley, B. C.; Lloyd, Lesley D.; Johnston, Roy L.

doi:10.1063/1.1898224

Cited by 197 publications

(171 citation statements)

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“…[1][2][3] Previous studies of bimetallic clusters such as Ag-Pd, Au-Pd, and Ag-Cu systems revealed that the different atomic size and surface energy between the two metal components cause preferential surface segregation of the component having relatively large size and low surface energy. [3][4][5][6] In general, the other element segregates into the cluster core, forming an overall coreshell cluster structure. [4][5][6] In spite of recent remarkable development in chemical synthesis methods [7][8][9][10][11][12] and the technical importance of bimetallic clusters, there have been few studies on the formation mechanism and structure of bimetallic clusters.…”

Section: Introductionmentioning

confidence: 99%

“…[3][4][5][6] In general, the other element segregates into the cluster core, forming an overall coreshell cluster structure. [4][5][6] In spite of recent remarkable development in chemical synthesis methods [7][8][9][10][11][12] and the technical importance of bimetallic clusters, there have been few studies on the formation mechanism and structure of bimetallic clusters. Current computational research has been mainly oriented to the physical properties of single component metal clusters 13) or surface segregation and reaction of bimetallic surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3]14) The most notable computational study on the bimetallic cluster is the molecular simulation work of the Ferrando group. [4][5][6] They have studied the overall structures of some bimetallic core-shell clusters using a genetic algorithm and a many-body potential. [4][5][6] They produced a core-shell bimetallic cluster structure by colliding metal atoms with relative large atomic radii and low surface energy one by one into a large metal cluster composed of single metal elements with small atomic radii and high surface energy.…”

Section: Introductionmentioning

confidence: 99%

“…[4][5][6] They have studied the overall structures of some bimetallic core-shell clusters using a genetic algorithm and a many-body potential. [4][5][6] They produced a core-shell bimetallic cluster structure by colliding metal atoms with relative large atomic radii and low surface energy one by one into a large metal cluster composed of single metal elements with small atomic radii and high surface energy. [4][5][6] Even though the genetic algorithm is suitable for producing the final global minimum cluster morphology, at present, the solid solution type nanoparticle alloys appearing in the experimental synthesis of bimetallic clusters cannot be explained.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

et al. 2007

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The coalescence between 135-Ag and 16-Pd clusters was studied through constant temperature molecular dynamic (MD) simulations at 300 K. Initially, the surface energy reduction was dominant. Later, some of the Pd atoms at the surface penetrated into the cluster and induced a further energy decrease. Surface atoms were rearranged to a local five-folded icosahedron structure (Ihp). Pd atoms gradually penetrated the cluster but did not segregate into the cluster core. As a result, a core-shell cluster structure was not observed, which could be explained by the strong mixing nature between Ag and Pd atoms and low kinetic energy.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

et al. 2007

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“…Computational simulations for predicting cluster properties have been regarded as powerful tools relative to the experimental difficulties. For example, Genetic Algorithms (GA) 16,17 and basin hopping (BH) [18][19][20] have shown to be reasonably accurate and are widely used for inspecting the global minimum of various empirical PEFs. 21 As alternative methods, minima hopping (MH) for complex molecular systems 22 and simulated annealing (SA) for closed-shell systems 23 have also been employed.…”

Section: Introductionmentioning

confidence: 99%

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Böyükata¹,

Belchior²

2008

J. Braz. Chem. Soc.

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Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico para investigar geometrias, padrões de crescimentos, estabilidades de estruturas e energias para clusters de Cu n (n = 2-45). Os clusters estáveis otimizados foram calculados pelo rearranjo via processo de colisão. O presente procedimento apresenta-se como uma alternativa eficiente para a identificação do crescimento de clusters e como uma técnica de otimização. Foi verificado que os clusters de cobre preferem formar estruturas compactas tridimensionais em determinadas configurações enquanto os sistemas de tamanho médio apresentam simetria esférica. Além disso, também foram observadas correlações entre os arranjos atômicos e os números mágicos dos clusters. Particularmente, verificou-se que Cu 26 tem uma estabilidade equivalente ao sistema Cu 13 . Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cu n (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu 26 may be accepted as another putative magic size like Cu 13 .Keywords: copper, cluster, potential energy function, molecular dynamics IntroductionClusters are quite different from solid-state materials. They are aggregates of nanoscale size, with an intermediate state of matter between molecules and bulk. They also exhibit a range of unusual physical and chemical properties, such as structural, electronic, and thermodynamic. Metallic clusters have been the subjects of intense research. Due to their broad applications toward biology, catalysis, and nanotechnology, research on clusters has shown considerable development in both experimental and theoretical investigations. [1][2][3][4][5][6] Understanding the intricate connection between the atomic and electronic structures can represent an important preliminary step toward the possible use of metal nanoclusters in future nanotechnological applications. [1][2][3][4][5][6] In this respect, the changes of cluster properties as a function of size, such as evolution from small to large clusters, is one of the most interesting issues. 6 Systematic structural studies represent the starting point for understanding other general cluster properties. Hence, enormous efforts are devoted to determine the lowest energy structures of transition metal (TM) clusters. 5-10Unfortunately, determination of equilibrium structures, and of atomic arrangemen...

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Highly Stable Pt‐Based Ternary Systems for Oxygen Reduction Reaction in Acidic Electrolytes

Kim

Hong

Lee

et al. 2020

Advanced Energy Materials

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electrolytes, have received considerable attention. PAFCs are best suited for stationary power with combined heat and power, and have high overall efficiency and long system lifetimes, while PEMFCs are typically used in automobiles and portable electronics because of their compact size, light weight, high power density, and low operating temperature. [5,6] However, critical components in both PAFCs and PEMFCs, including electrodes, membranes, and catalysts, are still being intensively developed to resolve serious issues in performance, cost, and durability. The latest development plan for fuel cells from the U.S. Department of Energy suggests that more durable and stable catalysts for PAFCs will be necessary to ensure prolonged operation with less cost. [7] Also, the durability and cost of PEMFCs must be improved for commercialization in lightduty vehicles (Figure 1a). This is due in part to costly Pt catalysts, which comprise a significant fraction of the total production cost of PEMFCs (Figure 1b). [8] Overall, more highly efficient and robust Pt-based catalysts are essential to ensure wider use of clean and sustainable hydrogen fuel cell systems.

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Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

Cited by 197 publications

References 11 publications

Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Highly Stable Pt‐Based Ternary Systems for Oxygen Reduction Reaction in Acidic Electrolytes

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