Structures, physical and chemical properties of V doped Co13 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 Co13−mVm clusters towards H2 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.
@article{arxiv.0908.2184,
title = {Structure, reactivity and electronic properties of V-doped Co clusters},
author = {Soumendu Datta and Mukul Kabir and Tanusri Saha-Dasgupta and Abhijit Mookerjee},
journal= {arXiv preprint arXiv:0908.2184},
year = {2009}
}