Structure and energetics of Ni clusters with up to 150 atoms

Grigoryan, Valeri G.; Springborg, Michael

doi:10.1016/s0009-2614(03)00820-0

Cited by 63 publications

(53 citation statements)

References 25 publications

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“…Theoretical results are in reasonable agreement with these experimental findings. Different globaloptimization results within semiempirical schemes (Doye and Wales, 1998b;Grygorian and Springborg, 2003) and tight-binding calculations (Lathiotakis et al, 1996) predict fcc and Ih structures at N = 38 and 55 respectively. Moreover, capped Dh structures just above size 38 are found (Andriotis and Menon, 2004;Wetzel and DePristo, 1996).…”

Section: Noble and Quasi-noble Metal Clustersmentioning

confidence: 99%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,690

1,498

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The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic and kinetic factors in the explanation of the clusters structures which are actually observed in the experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters, and then proceeds with a guideline given by theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, evidencing general trends, describing the methods for modelling the interactions between the elementary cluster constituents, and for the global optimization on the cluster potential energy surface. After that, a chapter on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions, and of melting with its size dependence. The last part is devoted to the growth kinetics of free nanoclusters, and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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Section: Noble and Quasi-noble Metal Clustersmentioning

confidence: 99%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,690

1,498

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“…As we discussed in our earlier report, 39 it is useful to examine the 3 × 3 matrix containing the elements…”

Section: Structural Propertiesmentioning

confidence: 99%

“…In our earlier work 39 we showed that the structural development of the isomer of the lowest total energy with advantage could be monitored through so-called similarity functions. Thus, for a given cluster Ni N we define a radial distance for each of the atoms…”

Section: Structural Propertiesmentioning

confidence: 99%

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Structural and energetic properties of nickel clusters: 2⩽N⩽150

Grigoryan

Springborg

2004

Phys. Rev. B

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The four most stable structures of Ni N clusters with N from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the variable metric/quasi-Newton method, and our own Aufbau/Abbau method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with islands of fcc, tetrahedral and decahedral growth. For the first time in unbiased computations it is found that Ni 147 is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of fcc clusters to compete with the icosahedral and decahedral structures in the vicinity of N = 79. In addition, it is shown that conversion from the hcp/anti-Mackay kind of icosahedral growth to the fcc/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the fcc crystal or of a large icosahedral cluster, and a way of analysing whether the N -atom cluster can be considered constructed from the (N − 1)-atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with N above 80 general trends can be identified.

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“…So, this EAM may have a wider range of validity from a few atoms to the larger sizes of the Al n clusters. The EAM grasps the major parts of the interatomic interactions and gives accurate structural and energetic information on various extended and truncated systems [21][22][23]. In the literature Garcia-Rodeja et al [23] used the Voter and Chen version of the EAM by carrying out molecular dynamics (MD) simulations to study the structures and melting of 6 fcc transition metals including Al clusters (Ni, Pd, Al,Cu, Ag, and Au) in the size range of the n = 2 − 23.…”

Section: Introductionmentioning

confidence: 99%

MD study of energetics, melting and isomerization of aluminum microclusters

Böyükata¹,

Güvenç²

2006

Braz. J. Phys.

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Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al n , in the size range of n = 2 − 13. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated.

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Structure and energetics of Ni clusters with up to 150 atoms

Cited by 63 publications

References 25 publications

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Structural and energetic properties of nickel clusters: 2⩽N⩽150

MD study of energetics, melting and isomerization of aluminum microclusters

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