Local structures in medium-sized Lennard-Jones clusters: Monte Carlo simulations

Polak, W.; Patrykiejew, A.

doi:10.1103/physrevb.67.115402

Cited by 31 publications

(13 citation statements)

References 31 publications

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“…In the EXAFS work mentioned above with respect to clusters smaller than 〈N〉 ~ 200 the authors found that neither icosahedral nor fcc structures are clearly prevalent, and suggested that both may compete in the composition of the clusters. The presence of different local structural motifs in one and the same cluster and within an ensemble of finite temperature clusters of N=201 produced by a Monte Carlo method was recently also found theoretically [47]. Based on this evidence, we tentatively assign component (I) and (II) in the high resolution spectrum of Fig.…”

Section: Resultssupporting

confidence: 73%

2pcorrelation satellites in neon clusters investigated by photoemission

et al. 2006

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Section: Resultssupporting

confidence: 73%

2pcorrelation satellites in neon clusters investigated by photoemission

et al. 2006

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“…Structural changes from fcc to Dh and Ih structures as T increases has been predicted theoretically and seen in simulations of several systems (small LJ ), Au (Cleveland et al, 1998(Cleveland et al, , 1999, and Cu clusters ). Moreover, solid-solid entropy-driven structural transformations in LJ clusters of about 200 atoms and with different structures have been observed in MC simulations by Polak and Patrykiejew (2003). Recent experiments by Koga et al (2004) support the existence of entropy-driven solid-solid transitions.…”

Section: Fig 18mentioning

confidence: 79%

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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“…The structural analysis of the final clusters or their smaller forms is enabled by the coordination polyhedron method [12], which is based on numerical recognizing the shape of the polyhedron built on first neighbors of an analyzed atom. If this polyhedron is classified as identical with fcc, hcp, icosahedral (ic) or decahedral (dh) structural units, its central atom is regarded as the center of the local structure.…”

Section: Simulation Methods Of Cluster Growthmentioning

confidence: 99%

Preference for fcc atom stacking observed during growth of defect‐free LJ₃₂₈₁ clusters

Polak

2007

Cryst. Res. Technol.

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Growth simulations of 3-dimensional Lennard-Jones (LJ) clusters/nuclei from the vapor phase were carried out in order to estimate the role of kinetic and energetic effects in determining the internal structure of the clusters. The simulated growth was realized from N = 3281 up to ca. 10000 atoms at two reduced growth temperatures T * = 0.3 and 0.5 and the vapor atom concentration n v = 0.002 (in reduced units of LJ system). During growth at the low temperature, clusters evolve from octahedral to an irregular shape, while at the higher one they become spherical. Statistics of newly created structural units shows a strong preference for the formation of fcc units with their number approximately 3-4 times larger than those of the hcp units. The possible explanation of this preference is by: (1) a larger surface diffusion leading to near spherical shape of clusters, (2) an energetic effect caused by different interaction energy of two fcc or hcp layers located on the neighboring {111} planes, and (3) an entropic effect in the form of disappearance of hcp island on the closepacked fcc layers.

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Local structures in medium-sized Lennard-Jones clusters: Monte Carlo simulations

Cited by 31 publications

References 31 publications

2pcorrelation satellites in neon clusters investigated by photoemission

2pcorrelation satellites in neon clusters investigated by photoemission

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

Preference for fcc atom stacking observed during growth of defect‐free LJ₃₂₈₁ clusters

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Local structures in medium-sized Lennard-Jones clusters: Monte Carlo simulations

Cited by 31 publications

References 31 publications

2pcorrelation satellites in neon clusters investigated by photoemission

2pcorrelation satellites in neon clusters investigated by photoemission

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

Preference for fcc atom stacking observed during growth of defect‐free LJ3281 clusters

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Preference for fcc atom stacking observed during growth of defect‐free LJ₃₂₈₁ clusters