The optimal geometry of Lennard-Jones clusters: 148–309

Romero, David; Barron, Carlos; Gómez, Susana

doi:10.1016/s0010-4655(99)00259-3

Cited by 99 publications

(102 citation statements)

References 8 publications

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“…Later on, Leary and Doye (1999) discovered that the global minimum at N = 98 is tetrathedral. Romero et al (1999) optimized clusters in the range 148 ≤ N ≤ 309 on Ih and Dh lattices, finding again a prevalence of Ih putative global minima with only 11 Dh exceptions.…”

Section: Noble-gas Clustersmentioning

confidence: 82%

“…Therefore the crossover should be 4 Recent accounts on He clusters are found in Whaley (1994), Toennies and Vilesov (1998), Scoles and Lehmann (2000), Northby (2001), Callegari et al (2001), Johnston (2002), Jortner (2003. 5 See Hoare and Pal (1975), Freeman and Doll (1985), Farges et al (1985), Wille (1987), Northby (1987), Coleman and Shalloway (1994), Xue (1994), Pillardy and Piela (1995), Deaven et al (1996), Wales and Doye (1997), Romero et al (1999).…”

Section: Noble-gas Clustersmentioning

confidence: 99%

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

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,655

1,491

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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-gas Clustersmentioning

confidence: 82%

Section: Noble-gas Clustersmentioning

confidence: 99%

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

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,655

1,491

View full text Add to dashboard Cite

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“…13 Plausible putative global minimum have also been found up to N =309. 14,15 For more complex potentials the present maximum feasible size is of course likely to be considerably smaller.…”

Section: 34mentioning

confidence: 98%

Entropic effects on the structure of Lennard-Jones clusters

Doye¹,

Calvo

2002

The Journal of Chemical Physics

141

159

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We examine in detail the causes of the structural transitions that occur for those small LennardJones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct structural phase diagrams that show in a coarse-grained manner how the equilibrium structure of large clusters depends on both size and temperature. The method can be augmented to account for anharmonicity and quantum effects. Our results illustrate that the vibrational entropy can play a crucial role in determining the equilibrium structure of a cluster.

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“…Finally, in order to further test the performance of our BHOJ, we have used the BHOJ to search for the lowest-energy structure of larger clusters even larger than LJ 148 [26,27]. [23,27] were also successfully located by our BHOJ though the success rates of these three cases were very low.…”

Section: Methodsmentioning

confidence: 99%

Basin hopping with occasional jumping

Iwamatsu

Okabe

2004

Chemical Physics Letters

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Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy landscape into a collection of basins, and explores them by hopping, which is achieved by random Monte Carlo moves and acceptance/rejection using the Metropolis criterion. In this report, we introduce the jumping process in addition to the hopping process in BH. Jumping are invoked when the hopping stagnates by reaching the local optima, and are achieved using the Monte Carlo move at the temperature T = ∞ without rejection. Our Basin-Hopping with Occasional Jumping (BHOJ) algorithm is applied to the Lennard-Jones clusters of several notoriously difficult sizes. It was found that the probability of locating the true global optima using BHOJ is significantly higher than the original BH.

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The optimal geometry of Lennard-Jones clusters: 148–309

Cited by 99 publications

References 8 publications

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

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

Entropic effects on the structure of Lennard-Jones clusters

Basin hopping with occasional jumping

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