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The European Physical Journal D

, Volume 53, Issue 1, pp 51–58 | Cite as

DFT study of CO adsorption on neutral and charged Pdn(n = 1–7) clusters

  • B. Kalita
  • R. C. DekaEmail author
Clusters and Nanostructures

Abstract

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 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Department of Chemical SciencesTezpur UniversityTezpur, AssamIndia

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