Mapping the Magic Numbers in Binary Lennard-Jones Clusters

Doye, Jonathan P. K.; Meyer, Lars

doi:10.1103/physrevlett.95.063401

Cited by 116 publications

(116 citation statements)

References 18 publications

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“…Recent adiabatic simulations of the lowest energy isomers of mixed A, B clusters resulted in inverted structures, that is in our case in Ne clusters covered with Ar. 24 In contrast to the conditions in our experiment, identical Lennard-Jones parameters for both species A and B were used for these calculations, as only atom size effects, independent of energetic effects, were of interest. We think that the formation of such structures in a coexpansion of the two gases, when the mixture is taken to a low temperature in a short time, is rather unprobable.…”

Section: Discussionmentioning

confidence: 99%

Interface identification by non-local autoionization transitions

Barth

Marburger

Joshi

et al. 2006

Phys. Chem. Chem. Phys.

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Section: Discussionmentioning

confidence: 99%

Interface identification by non-local autoionization transitions

Barth

Marburger

Joshi

et al. 2006

Phys. Chem. Chem. Phys.

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“…The amount and direction of the shiftings of the melting point in finite doped atomic clusters can be attributed to several factors: alterations of the cluster structure, whether or not the impurity is soluble in the cluster, many-body energetic effects, and/or other complex energetic-entropic effects 12 . The phenomenology seen in the melting mechanisms of pure clusters is also apparent for binary and multiplecomponent clusters, but having the composition as an additional variable enormously increases the complexity of structural behaviors 13,14 . Alloying effects in mixed atomic clusters depend upon the differences between the atomic sizes, cluster surface energies, overall structure strain, number and strength of the interactions between unlike atoms.…”

Section: Introductionmentioning

confidence: 99%

Melting of Lennard-Jones rare-gas clusters doped with a single impurity atom

Quesada

Moyano

2010

Phys. Rev. B

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Single impurity effect on the melting process of magic number Lennard-Jones, rare gas, clusters of up to 309 atoms is studied on the basis of Parallel Tempering Monte Carlo simulations in the canonical ensemble. A decrease on the melting temperature range is prevalent, although such effect is dependent on the size of the impurity atom relative to the cluster size. Additionally, the difference between the atomic sizes of the impurity and the main component of the cluster should be considered. We demonstrate that solid-solid transitions due to migrations of the impurity become apparent and are clearly differentiated from the melting up to cluster sizes of 147 atoms.

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“…They also span a very wide range of size mismatches a/ā (where a is the bulk lattice constant), from about 19% in LiNa to about 55% in LiCs, so they constitute a natural laboratory to study the influence of size mismatch on the structures and stabilities of realistic bimetallic nanoparticles. Doye and Meyer 14 have already studied the effect of size mismatch on the structures of binary Lennard-Jones clusters, which are considered a model representative of materials where pairwise interactions dominate bonding. Alkali nanoalloys provide a suitable extension of the same idea to systems where many-body metallic interactions prevail.…”

Section: Introductionmentioning

confidence: 99%

Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch

Aguado

López²

2011

The Journal of Chemical Physics

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We locate the putative global minimum structures of Na x Cs 55−x and Li x Cs 55−x nanoalloys through combined empirical potential and density functional theory calculations, and compare them to the structures of 55-atom Li-Na and Na-K nanoalloys obtained in a recent paper [A. Aguado and J. M. López, J. Chem. Phys. 133, 094302 (2010)]. Alkali nanoalloys are representative of isovalent metallic mixtures with a strong tendency towards core-shell segregation, and span a wide range of size mismatches. By comparing the four systems, we analyse how the size mismatch and composition affect the structures and relative stabilities of these mixtures, and identify useful generic trends. The Na-K system is found to possess a nearly optimal size mismatch for the formation of poly-icosahedral (pIh) structures with little strain. In systems with a larger size mismatch (Na-Cs and Li-Cs), frustration of the pIh packing induces for some compositions a reconstruction of the core, which adopts instead a decahedral packing. When the size mismatch is smaller than optimal (Li-Na), frustration leads to a partial amorphization of the structures. The excess energies are negative for all systems except for a few compositions, demonstrating that the four mixtures are reactive. Moreover, we find that Li-Cs and Li-Na mixtures are more reactive (i.e., they have more negative excess energies) than Na-K and Na-Cs mixtures, so the stability trends when comparing the different materials are exactly opposite to the trends observed in the bulk limit: the strongly non-reactive Li-alkali bulk mixtures become the most reactive ones at the nanoscale. For each material, we identify the magic composition x m which minimizes the excess energy. x m is found to increase with the size mismatch due to steric crowding effects, and for Li x Cs 55−x the most stable cluster has almost equiatomic composition. We advance a simple geometric packing rule that suffices to systematize all the observed trends in systems with large size mismatch (Na-K, Na-Cs, and Li-Cs). As the size mismatch is reduced, however, electron shell effects become more and more important and contribute significantly to the stability of the Li-Na system.

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Mapping the Magic Numbers in Binary Lennard-Jones Clusters

Cited by 116 publications

References 18 publications

Interface identification by non-local autoionization transitions

Interface identification by non-local autoionization transitions

Melting of Lennard-Jones rare-gas clusters doped with a single impurity atom

Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch

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