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Metal clusters that freeze into high energy geometries
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10.1063/1.2939579
/content/aip/journal/jcp/129/1/10.1063/1.2939579
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2939579

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagram of the source showing the annealing section and temperature variable extension used to set the temperature of the clusters.

Image of FIG. 2.
FIG. 2.

Heat capacities measured for with and 80–83 plotted in terms of the classical value, , where and is the Boltzmann constant. The thin dashed lines are the heat capacities derived from a modified Debye model (Ref. 33). The filled black circles show results recorded without the annealing section. The solid black line going through the points is a spline fit. The open red squares are heat capacities measured with the annealing section at . This temperature, shown by the vertical red line, is well above the melting temperatures of all of the clusters in the figure.

Image of FIG. 3.
FIG. 3.

Heat capacities measured for with , 57, 58, 60, 61, and 62 plotted in terms of the classical value, , where and is the Boltzmann constant. The thin dashed lines are the heat capacities derived from a modified Debye model (Ref. 33). The filled black circles are heat capacities measured without the annealing section. The solid black line is a spline fit. The open red squares are heat capacities recorded with the annealing section at . The filled green left-pointing triangles represent heat capacities measured with an annealing temperature of (vertical green line). The filled blue right-pointing triangles show heat capacities recorded with an annealing temperature of (vertical blue line).

Image of FIG. 4.
FIG. 4.

Predictions of the equilibrium model. The panels on the left show results for case 1 and those on the right are for case 2. The top panels show equilibrium constants, (green) and (blue), plotted against temperature. The middle panels show the relative abundance of solid A (green), solid B (blue), and liquid (red) as a function of temperature. The bottom panels show the component of the heat capacities due to the latent heat as a function of temperature.

Image of FIG. 5.
FIG. 5.

Predictions of the kinetic model. The panels on the left show results for case 1 and those on the right are for case 2. The top panels show rate constants for melting and freezing plotted against temperature. The panels second from the top show the abundances of solid A (green), solid B (blue), and liquid (red) as the clusters are quenched from . The panels third from the top show the relative abundances after passing through the temperature variable extension (constant temperature for ). The bottom panels show the component of the heat capacities due to the latent heat.

Image of FIG. 6.
FIG. 6.

Predictions of the kinetic model for case 2 as a function of the pre-exponential factors (from ) in the Arrhenius expression for the melting rate constants. The upper panels show rate constants for melting and freezing: Green lines for solid A and blue lines for solid B. The panels second from the top show the relative abundances of solid A (green), solid B (blue), and liquid (red) as the clusters are quenched from . The panels third from the top show the abundances after passing through the temperature variable extension (constant temperature for ). The bottom panels show the component of the heat capacities due to the latent heat.

Image of FIG. 7.
FIG. 7.

Predictions of the kinetic model for case 1 as a function of the pre-exponential factors (from ) in the Arrhenius expression for the melting rate constants. The top panels show rate constants for melting and freezing: Green lines for solid A and blue lines for solid B. The panels second from the top show the relative abundances of solid A (green), solid B (blue), and liquid (red) as the clusters are quenched from . The panels third from the top show the abundances after passing through the temperature variable extension (constant temperature for ). The bottom panels show the component of the heat capacities due to the latent heat.

Image of FIG. 8.
FIG. 8.

Effect of annealing on the component of the heat capacities due to the latent heat for case 2. Results are shown for pre-exponential factors from . The upper panels (a) show heat capacities obtained from the simulations without the annealing section (as in Fig. 6). The results in the panels second from the top (b) were obtained with the annealing section at . The results in the panels that are third from the top (c) and at the bottom (d) were obtained with annealing temperatures of 500 and , respectively.

Tables

Generic image for table
Table I.

Summary of parameters used in the simulations and the temperature ranges over which the solids are thermodynamically preferred.

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/content/aip/journal/jcp/129/1/10.1063/1.2939579
2008-07-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Metal clusters that freeze into high energy geometries
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2939579
10.1063/1.2939579
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