Hydrogen Dissociation on Reconstructed ZnO Surfaces

Atomistic modeling of reconstructions and relaxation of the nonpolar (101̄0) and (112̄0) ZnO surfaces has been performed to obtain more realistic surface structures for embedded cluster quantum chemical calculations of the reactivity of ZnO toward H2 dissociation. Only small differential geometrical...

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Veröffentlicht in:	Journal of physical chemistry (1952) 1996-05, Vol.100 (21), p.9054-9063
Hauptverfasser:	Nyberg, Mats, Nygren, Martin A, Pettersson, Lars G. M, Gay, David H, Rohl, Andrew L
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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