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Abstract: 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.



Autor: Soumendu Datta, Mukul Kabir, Tanusri Saha-Dasgupta, Abhijit Mookerjee

Fuente: https://arxiv.org/



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