DFT study of CO adsorption on neutral and charged Pd n(n = 1–7) clusters
Department of Chemical Sciences, Tezpur University, Tezpur 784028, Assam, India
Corresponding author: a firstname.lastname@example.org
Revised: 27 November 2008
Published online: 13 February 2009
Density functional calculations have been performed to investigate CO adsorption on neutral, cationic and anionic Pdn (n=1–7) clusters. From the results, it is observed that the binding of CO molecule to neutral and cationic palladium clusters takes place via 1-, 2- and 3-fold coordination. On the other hand, only terminal adsorption of CO molecule is possible in anionic clusters barring bridging adsorption in Pd7- cluster.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Jn – Reactivity of clusters / 36.40.Wa – Charged clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009