Surface Structures and Crystal Morphology of ZnS:  Computational Study

Both cubic and hexagonal phases of ZnS are modeled using interatomic potential based simulations and density functional theory. A new set of potential parameters is derived, showing improved behavior compared with the previous ones. Results obtained with this new potential model show very good agree...

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Veröffentlicht in:	The journal of physical chemistry. B 2002-10, Vol.106 (42), p.11002-11008
Hauptverfasser:	Hamad, Said, Cristol, Sylvain, Catlow, C. Richard A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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