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

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

2009-08-15

arxiv.org/abs/0908.2184v1

Soumendu Datta, Mukul Kabir, Tanusri Saha-Dasgupta and Abhijit Mookerjee, Phys. Rev. B, {\bf 80}, 085418 (2009)

Physics

Atomic and Molecular Clusters

10 pages, 9 figures, 4 tables

Scientific paper

10.1103/PhysRevB.80.085418

Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated 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 cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.

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