Journal
APPLIED PHYSICS LETTERS
Volume 92, Issue 26, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2952835
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First principles molecular dynamics simulations are used to determine the relative stability of wurtzite, graphitic, and rocksalt phases of the CdS nanostructure at various temperatures. Our results indicate that in the temperature range from 300 to 450 K, the phase stability sequence for the CdS nanostructure is rocksalt, wurtzite, and graphitic phases. The same situation holds for bulk CdS crystals under high pressure and 0 K. Our work also demonstrates that although the temperature can affect the total energy of the CdS nanostructure, it cannot change its phase stability sequence in the temperature range studied in this letter. (C) 2008 American Institute of Physics.
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