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

Citation Datta, Soumendu et al. " Structure, reactivity, and electronic properties of V-doped Co clusters. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Structures and physicochemical 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 toward H 2 molecules as reported experimentally ͓Nonose et al., 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.