Structural and dynamical properties of van der Waals clusters with impurities

Garzón, Ignacio L.; Long, Xiping; Kawai, Ryoichi; Weare, John H.

doi:10.1016/0009-2614(89)87383-x

Cited by 31 publications

(6 citation statements)

References 15 publications

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“…It has helped provide much insight into the transition from finite to bulk behavior, since many of the physical properties of bulk systems are highly modified in clusters because of their much greater fraction of surface atoms. Although most studies have dealt with homogeneous clusters, heterogeneous clusters have been increasingly the subjects of both experimental [1][2][3][4][5][6][7][8] and theoretical [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] investigations. Most of these studies have concentrated on bimetallic clusters, in large part because of the roles they play in catalysis.…”

Section: Introductionmentioning

confidence: 99%

A computational study of 13-atom Ar–Kr cluster heat capacities

Frantz

1996

The Journal of Chemical Physics

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Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar 13−n Kr n clusters (0 ≤ n ≤ 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials.J-walking (or jump-walking) was used to overcome convergence difficulties due to quasiergodicity present in the solid-liquid transition regions, as well as in the very low temperature regions where heat capacity anomalies arising from permutational isomers were observed. Substantial discrepancies between the J-walking results and the results obtained using standard Metropolis Monte Carlo methods were found. Results obtained using the atom-exchange method, another Monte Carlo variant designed for multi-component systems, were mostly similar to the J-walker results. Quench studies were also done to investigate the clusters' potential energy surfaces; in each case, the lowest energy isomer had an icosahedral-like symmetry typical of homogeneous thirteen-atom rare gas clusters, with an Ar atom being the central atom.

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Section: Introductionmentioning

confidence: 99%

A computational study of 13-atom Ar–Kr cluster heat capacities

Frantz

1996

The Journal of Chemical Physics

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“…The one parameter in the potential is then σ BB /σ AA . For this choice of parameters a tendency to form core-shell clusters has been observed [8,9], but no systematic structural survey has been made. Our aim here is to find how the stable structures of the BLJ clusters change, as σ BB /σ AA varies in the range 1.0 to 1.3 for all clusters with up to 100 atoms.…”

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confidence: 99%

Mapping the Magic Numbers in Binary Lennard-Jones Clusters

Doye¹,

Meyer²

2005

Phys. Rev. Lett.

116

108

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Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different sizes leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.

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“…The above hypotheses are confirmed by consideration of melting curve plots of ␦ Ne-Ne vs T for various pure (Ne) n and SF 6 -͑Ne͒ n clusters. For (Ne) 7 and (Ne) 13 we found that quantum effects lowered the melting temperatures from 3.9 to 3.1 K and from 7.7 to 6.7 K, respectively, in excellent accord with the results Beck et al 62 and Chakravorty 63 obtained using pairwise-additive Lennard-Jones͑12,6͒ interaction potentials, while within our uncertainties ͑Ϯ0.1 and Ϯ0.3 K, respectively͒, inclusion of three-body interactions had no effect on those transition temperatures. Figure 9 presents similar results for SF 6 -͑Ne͒ 6 and SF 6 -͑Ne͒ 8 , which show that quantum effects substantially lower the melting temperatures, while the destabilizing effect of including the three-body interaction terms is much smaller.…”

Section: B Quantum Vs Three-body Interaction Effects On Sf 6 -"Ne… Nmentioning

confidence: 99%

“…Most theoretical work has focused on idealized homogeneous clusters of spherical atoms interacting through simple pairwise additive potentials, and on the calculation of collective ''theoretician's'' properties ͑such as potential energy or heat capacity͒ which are not amenable to direct measurement. [6][7][8][9][10][11][12][13][14] Such studies have contributed immensely to our qualitative understanding of the properties and types of behavior encountered in ''finite'' cluster systems, but the use of simple isotropic pairwise model potentials ͓usually LJ͑12,6͒ functions͔ and neglect of both nonpairwise additive interactions and quantum effects make their quantitative implications uncertain.…”

Section: Introductionmentioning

confidence: 99%

How do quantum effects change conclusions about heterogeneous cluster behavior based on classical mechanics simulations?

Chartrand

Roy

1998

The Journal of Chemical Physics

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Comparisons of classical and quantum Monte Carlo simulation of SF 6-͑Ar͒ n and SF 6-͑Ne͒ n clusters are used to examine whether certain novel types of behavior seen in classical simulations of SF 6-͑Ar͒ n and SF 6-͑Kr͒ n persist when quantum effects are taken into account. For mixed clusters formed from Ar ͑and presumably other heavy partners͒ quantum effects have little effect on calculated properties, even at very low temperatures, so the cluster-size-dependent preference for solvation vs phase separation and ''reverse melting'' behavior found in the classical simulations may be expected to occur in many heterogeneous systems. On the other hand, quantum effects substantially lower the melting temperatures of clusters formed with Ne, and ͑except for a couple of unusually stable stacked isomers͒ effectively remove the barriers separating the maximally-solvated and phase-separated forms, implying that the latter will normally not exist. Moreover, for ͑at least͒ the SF 6-͑Ne͒ 11 species, when quantum effects are taken into account there is little evidence of solidlike behavior down to the lowest temperatures accessible to our simulation ͑0.4 K͒, although classical simulations show a sharp freezing transition at 1.5(Ϯ0.1) K. Inclusion of three-body triple-dipole Axilrod-Teller-Muto interactions in the overall potential energy has little effect on either quantum or classical Ne cluster simulations.

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Structural and dynamical properties of van der Waals clusters with impurities

Cited by 31 publications

References 15 publications

A computational study of 13-atom Ar–Kr cluster heat capacities

A computational study of 13-atom Ar–Kr cluster heat capacities

Mapping the Magic Numbers in Binary Lennard-Jones Clusters

How do quantum effects change conclusions about heterogeneous cluster behavior based on classical mechanics simulations?

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