Density functional study of the stability of various α-Bi2O3 surfaces

Bi(2)O(3) is an important metal oxide in catalysis. In this paper we employed density functional theory and slab model to investigate the surface energies and structures of various α-Bi(2)O(3) surfaces. We first studied ten different terminations along [100] direction which has both polar and nonpol...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2013-02, Vol.138 (5), p.054703-054703
Hauptverfasser:	Lei, Yan-Hua, Chen, Zhao-Xu
Format:	Artikel
Sprache:	eng
Schlagworte:	Density Density functional theory Free energy Metal oxides Planes Stacking Surface energy Terminations
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!