Bonding between CO and the MgO(001) surface: A modified picture

The interaction energy and equilibrium distance for adsorption of CO on a perfect MgO(001) surface has been calculated, using a cluster approach for representing the surface. The cluster size has been varied from one single Mg2+ ion up to Mg14O5. Ab initio model potentials (AIMP) were used to embed...

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Veröffentlicht in:	The Journal of chemical physics 1994-02, Vol.100 (3), p.2010-2018
Hauptverfasser:	Nygren, Martin A., Pettersson, Lars G. M., Barandiarán, Zoila, Seijo, Luis
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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