Growth and energetic stability of AgNi core–shell clusters

Baletto, Francesca; Mottet, C.; Rapallo, Arnaldo; Rossi, Giulia; Ferrando, Riccardo

doi:10.1016/j.susc.2004.05.044

Cited by 70 publications

(69 citation statements)

References 10 publications

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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%

“…[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. 11,12) In this work, we study coalescence at 300 K between an Ag cluster composed of 135 atoms and a Pd cluster of 16 atoms using a molecular dynamic (MD) simulation method in order to investigate the structural evolution and the related energy change of the Ag-Pd bimetallic cluster.…”

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%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

et al. 2007

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Composition and Size Dependence of Alloying in Ni–Al Nanoparticles With Icosahedral and Rhombohedral Configurations: An Atomic Simulation Study

Yang

Dai

2017

Physica Status Solidi (b)

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The surface segregation and alloying of Ni–Al nanoparticles with icosahedral and rhombohedral configurations are studied via Monte Carlo simulations based on the analytic embedded atom model. The simulation shows that the alloying between Ni and Al at nanolevel is beneficial for all the studied nanoparticles. For the Ni–Al nanoalloy with icosahedral configuration, the excess energy is negative for all the compositions. This result indicates an energetic preference for the alloying of Ni and Al. The minimum excess energy decreases with increasing nanoalloy size because of the low surface–volume ratio. The compositions of Ni corresponding to the minimum excess energy increase linearly from 51.5 to 60.5% with increasing nanoalloy size. Among all the considered icosahedra and rhombohedra at the same size, the energy of the rhombohedra at the composition of 1:1, which are arranged on B2 crystal, is the smallest. With increasing nanoparticle size, the excess energies of the icosahedra at the 3:1 composition and the rhombohedra at the 1:1 composition increase. By contrast, the excess energy of the icosahedra at the 1:3 composition decreases. The result can be attributed to the competition between the Al surface segregation and alloying between Ni and Al.

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Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

Yasrebi

Jamshidi

2017

Int J of Quantum Chemistry

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The interactions of rare gas atoms (Rg 5 Ar, Kr, and Xe) with small neutral and cationic silver clusters have been investigated by density functional methods and the effect of these weak interactions on the resonance Raman spectra of the complexes has been evaluated. The resonance Raman technique that depends on the properties of ground and excited state, seems deeply sensitive to the weak rare gas-metal cluster interactions, and the use of inert gases has been proven to be an excellent approach to recognize the ability of this technique to detect extremely weak interactions. In this work, for Ag 4;6 2Rg, and Ag 1 3;5 2Rg complexes the IR, normal and resonance Raman spectra have been calculated and the effect of rare gas-cluster stretching vibration (v st Ag n 2Rg ) on the pattern and the relative intensities of different spectra have been investigated. The resonance Raman spectra for the weakly interacted complexes (with the interaction energies less than 22.0 kcal/mol) exhibit the v st Ag n 2Rg vibration with the detectable intensity that its intensity increases by going from Ag 6 -Ar to Ag 6 -Xe complex. Moreover, the resonance Raman spectra (based on the excited state gradient approximation) for high intensity nearly degenerate excited states, proved the effect of accumulation of the excited state charge density on the relative intensity of v st Ag n 2Rg vibration.excited-state gradient approximation, metal cluster, resonance Raman, weak interaction | I N T R O D U C T I O NNoble coinage metal clusters have drawn considerable attention in basic studies and applications due to their particular and novel chemical and physical properties. The unique optical [1][2][3][4][5][6][7][8] and chemical [9][10][11] properties of gold and silver clusters have been investigated for the small sizes up to particles containing several hundreds of atoms with different methods. [12,13] Moreover, controlling and modifying these properties by adjusting size and composition have resulted in a wide range of applications in ultrasensitive chemical and biological sensing. [14][15][16][17] The electronic and structural properties of small metal clusters have been investigated with several spectroscopic methods in the range of electronic and vibrational energies. UV2visible, infrared, and Raman spectroscopy are all powerful tools that have been leveraged for the investigation of metal clusters in the gas phase or embedded in rare gas matrices. [18][19][20][21][22][23][24][25] The rare gas matrix can often provide a chemically inert and an optically transparent medium for the preparation and characterization of small metal clusters. [26,27] Therefore, in several experiments, the rare gas layers were used to weaken the interaction between metal clusters grown or deposited on the surfaces.More recently, the interactions between noble metal and rare gas atom have attracted great interest for theoretical and experimental investigations due to their respective noble characters. The electrostatic charge-transfer interaction and dispersion for...

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Growth and energetic stability of AgNi core–shell clusters

Cited by 70 publications

References 10 publications

Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

Composition and Size Dependence of Alloying in Ni–Al Nanoparticles With Icosahedral and Rhombohedral Configurations: An Atomic Simulation Study

Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

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