Effect of Cluster Surface Energies on Secondary-Ion-Intensity Distributions from Ionic Crystals

Campana, Joseph E.; Barlak, T. M.; Colton, Richard J.; DeCorpo, J. J.; Wyatt, J. R.; Dunlap, Brett I.

doi:10.1103/physrevlett.47.1046

Cited by 194 publications

(79 citation statements)

References 13 publications

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“…We illustrate this with specific examples. The groun state of (NaI) 5 and the hexagonal isomers of (NaI) 7 contain some low coordinated ions, in contrast to (NaI) 6 . Both the ground state and the cuboid isomer of (NaI) 9 are more compact than the elongated forms of (NaI) 8 and (NaI) 10 .…”

Section: Binding Energiesmentioning

confidence: 99%

“…Basis sets from Clementi and Roetti [23] for the ions (5s4p(Na + ) and 11s9p5d(I − )) have been used in the calculations. We have checked that this election is the best, between all the basis sets reported by Clementi and Roetti, by carrying out some exploratory calculations for the molecule and for (NaI) 6 with different basis sets. More precisely, we have tested the use of the basis sets optimized for Na, Na + , I and I − .…”

Section: Perturbed Ion Model For Clustersmentioning

confidence: 99%

“…There are several experimental techniques for the production of small clusters of alkali-halide materials: particle sputtering [6], inert-gas condensation [7] and laser vaporization [8,9]. In this paper we are interested in stoichiometric (NaI) n clusters.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of Small (NaI)_n Clusters

et al. 1997

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A systematic theoretical study of stoichiometric clusters (N aI) n up to n = 15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between (N aI) n clusters and previous ab initio results for other alkali halide clusters are discussed. (N aI) n clusters with n up to 15 do not show yet a marked preference for geometries which are fragments of the bulk lattice. Instead, stacks of hexagonal rings or more open structures are obtained as ground structures in clusters with n = 3, 6, 7, 9, 10, 12, 13 and 15, indicating that convergence to bulk structure is not achieved yet at this size range. Low lying isomers which are fragments of the crystal lattice exist, nevertheless, for those cases. The binding energies show that clusters with n = (4), 6, 9 and 12 molecules are specially stable. The binding energy has been decomposed in contributions which allow for an intuitive interpretation. Some electronic properties like ionization potentials and electronic energy levels are also studied.

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Section: Binding Energiesmentioning

confidence: 99%

Section: Perturbed Ion Model For Clustersmentioning

confidence: 99%

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Theoretical Study of Small (NaI)_n Clusters

et al. 1997

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“…More recently, clear examples of structural transitions have emerged from experiments on NaCl clusters. These clusters have only one energetically favourable morphology: the magic numbers that appear in mass spectra correspond to cuboidal fragments of the bulk crystal (rocksalt) lattice [11][12][13], hence the term nanocrystals. Indirect structural information comes from the experiments of Jarrold and coworkers which probe the mobility of size-selected cluster ions.…”

Section: Introductionmentioning

confidence: 99%

Structural transitions and global minima of sodium chloride clusters

Doye

Wales²

1999

Phys. Rev. B

101

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In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters, (NaCl)35Cl − . The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a {110} plane in a 110 direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential energy minima for (NaCl) N Cl − using two empirical potentials, and comment on the effect of polarization. 61.46.+w,36.40.Sx,82.30.Qt

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“…10,11 Recently, clear examples of trapping associated with structural transitions have emerged from experiments on NaCl clusters. These clusters have only one energetically favourable morphology: the magic numbers that appear in mass spectra correspond to cuboidal fragments of the bulk crystal (rocksalt) lattice, [12][13][14] hence the term nanocrystals. Indirect structural information comes from the experiments of Jarrold and coworkers which probe the mobility of size-selected cluster ions.…”

Section: Introductionmentioning

confidence: 99%

The dynamics of structural transitions in sodium chloride clusters

Doye¹,

Wales²

1999

The Journal of Chemical Physics

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In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl − . As the time scales for the structural transitions can be much longer than those accessible by conventional dynamics simulations, we use a master equation to describe the probability flow within a large sample of potential energy minima. We characterize the processes contributing to probability flow between the different nanocrystals, and obtain rate constants and activation energies for comparison with the experimental values.

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Effect of Cluster Surface Energies on Secondary-Ion-Intensity Distributions from Ionic Crystals

Cited by 194 publications

References 13 publications

Theoretical Study of Small (NaI)_n Clusters

Theoretical Study of Small (NaI)_n Clusters

Structural transitions and global minima of sodium chloride clusters

The dynamics of structural transitions in sodium chloride clusters

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Effect of Cluster Surface Energies on Secondary-Ion-Intensity Distributions from Ionic Crystals

Cited by 194 publications

References 13 publications

Theoretical Study of Small (NaI)n Clusters

Theoretical Study of Small (NaI)n Clusters

Structural transitions and global minima of sodium chloride clusters

The dynamics of structural transitions in sodium chloride clusters

Contact Info

Product

Resources

About

Theoretical Study of Small (NaI)_n Clusters

Theoretical Study of Small (NaI)_n Clusters