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First-principles investigation of finite-temperature behavior in small sodium clusters
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10.1063/1.2076607
/content/aip/journal/jcp/123/16/10.1063/1.2076607
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2076607
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The specific heat of the cluster with simulation time of (a) and (b) as a function of temperature.

Image of FIG. 2.
FIG. 2.

The ground-state geometries of the clusters.

Image of FIG. 3.
FIG. 3.

The deformation parameter as a function of size for the ground-state geometries. indicates a spherical system and indicates a quadrupole deformation.

Image of FIG. 4.
FIG. 4.

The eigenvalue spectrum in their ground state as a function of size. The numbers on the right show the degeneracy of that level.

Image of FIG. 5.
FIG. 5.

The normalized specific heat as a function of temperature.

Image of FIG. 6.
FIG. 6.

The averaged potential energy (Caloric curve) as a function of temperature.

Image of FIG. 7.
FIG. 7.

The root-mean-square bond-length fluctuation as a function of temperature.

Image of FIG. 8.
FIG. 8.

The melting temperature as a function of size. The melting temperature in bulk is .

Image of FIG. 9.
FIG. 9.

The deviation of total energy from that of the harmonic limit as a function of temperature. The error bar is the standard error at each temperature.

Image of FIG. 10.
FIG. 10.

The potential-energy difference between ground state and liquidlike state as a function of size.

Image of FIG. 11.
FIG. 11.

The distance from the center of mass for the GS geometries of and .

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/content/aip/journal/jcp/123/16/10.1063/1.2076607
2005-10-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles investigation of finite-temperature behavior in small sodium clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2076607
10.1063/1.2076607
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