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First principles molecular dynamics study of CdS nanostructure temperature-dependent phase stability
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10.1063/1.2952835
/content/aip/journal/apl/92/26/10.1063/1.2952835
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/26/10.1063/1.2952835
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Side and top views of initial CdS nanostructures: (a) top view of 96A-WZ, (b) side view of 96A-WZ, (c) 3D view of 96A-WZ, (d) top view of 4L-96A-GR, (e) side view of 96A-GR, (f) 3D view of 96A-GR, (g) top view of 96A-RS, (h) side view of 96A-RS, and (i) 3D view of 96A-RS.

Image of FIG. 2.
FIG. 2.

The relationship between total energy and temperature for various phases of the nanostructure.

Image of FIG. 3.
FIG. 3.

Snapshots (left) and bond length distribution (right) for various phase structures of nanosized after relaxation at different temperatures.

Image of FIG. 4.
FIG. 4.

The relative enthalpy for wurtzite, graphitic, and rocksalt CdS crystals at pressure.

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/content/aip/journal/apl/92/26/10.1063/1.2952835
2008-07-01
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles molecular dynamics study of CdS nanostructure temperature-dependent phase stability
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/26/10.1063/1.2952835
10.1063/1.2952835
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