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Structures, physical and chemical properties of V doped Co$_{13}$ clustershave been studied in detail using density functional theory basedfirst-principles method. We have found anomalous variation in stability of thedoped clusters with increasing V concentration, which has been nicelydemonstrated in terms of energetics and electronic properties of the clusters.Our study explains the nonmonotonic variation in reactivity of Co$_{13-m}$V$_m$clusters towards H$_2$ molecules as reported experimentally [J. Phys. Chem.{\bf 94}, 2744 (1990)]. Moreover, it provides useful insight into the clustergeometry and chemically active sites on the cluster surface, which can help todesign better catalytic processes.

Structure, reactivity and electronic properties of V-doped Co clusters