Eur. Phys. J. D 53, 51-58 (2009)
https://doi.org/10.1140/epjd/e2009-00044-6

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 ramesh@tezu.ernet.in

Received: 30 September 2008
Revised: 27 November 2008
Published online: 13 February 2009

Abstract

Density functional calculations have been performed to investigate CO adsorption on neutral, cationic and anionic Pd_n (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.