Electron impact studies on sodium halide microclusters

Pflaum, Ronald T.; Pfau, P.; Sattler, K.; Recknagel, E.

doi:10.1016/0039-6028(85)90570-9

Cited by 101 publications

(35 citation statements)

References 7 publications

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“…Of course there are exceptions to this simple rule: for instance, we observe in Fig. 1 that the lowest-energy structure of (LiF) 7 and (KCl) 7 is in both cases a fragment of the wurtzite crystal. Also, the ground state structure for nϭ3 is the hexagonal ring in both systems.…”

Section: Cluster Geometries and Relative Stabilitiesmentioning

confidence: 93%

“…As ab initio studies on these clusters are computationally expensive, the first theoretical calculations were based on pairwise interaction models. [1][2][3] Meanwhile, experimentalists moved forward using several techniques to produce and investigate these clusters: particle sputtering, 4,5 where rare-gas ions are used to bombard a crystal surface, vapor condensation in an inert-gas atmosphere, [6][7][8] and laser vaporization of a crystal surface. 9,10 In the expanding molecular jet conditions, clusters undergo a rapid and efficient evaporative cooling, and this leads to a cluster size distribution determined almost exclusively by the cluster stability.…”

Section: Introductionmentioning

confidence: 99%

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Structure and bonding in small neutral alkali halide clusters

et al. 1997

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The structural and bonding properties of small neutral alkali halide clusters, (AX) n with nр10, A ϭLi ϩ ,Na ϩ ,K ϩ ,Rb ϩ , and XϭFϪ , are studied using the ab initio perturbed ion ͑PI͒ model and a restricted structural relaxation criterion. A trend of competition between rocksalt and hexagonal ringlike isomers is found and discussed in terms of the relative ionic sizes. The main conclusion is that an approximate value of r C /r A ϭ0.5 ͑where r C and r A are the cationic and anionic radii͒ separates the hexagonal from the rocksalt structures. The classical electrostatic part of the total energy at the equilibrium geometry is enough to explain these trends. The magic numbers in the size range studied are nϭ4, 6, and 9, and these are universal since they occur for all alkali halides and do not depend on the specific ground-state geometry. Instead those numbers allow for the formation of compact clusters. Full geometrical relaxations are considered for (LiF) n (nϭ3 -7) and (AX) 3 clusters, and the effect of Coulomb correlation is studied in a few selected cases. These two effects preserve the general conclusions achieved thus far. ͓S0163-1829͑97͒01848-1͔

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Section: Cluster Geometries and Relative Stabilitiesmentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Structure and bonding in small neutral alkali halide 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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Electron impact studies on sodium halide microclusters

Cited by 101 publications

References 7 publications

Structure and bonding in small neutral alkali halide clusters

Structure and bonding in small neutral alkali halide clusters

Structural transitions and global minima of sodium chloride clusters

The dynamics of structural transitions in sodium chloride clusters

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