Theoretical investigation of the interaction of CH4 with Al2 and Al3 neutral and charged clusters

We have studied the interaction of CH4 with Al2 and Al3 neutral and charged clusters in the two lowest lying spin states using density functional theory. These calculations, via extended search, are used to determine the stable positions of H and CH3 near the cluster, and the transition state to bre...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2010-04, Vol.132 (15)
Hauptverfasser:	Alexandrou, E. I., Groß, A., Bacalis, N. C.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!