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

Datta, Soumendu ; Kabir, Mukul ; Saha-Dasgupta, Tanusri ; Mookerjee, Abhijit (2009) Structure, reactivity, and electronic properties of V-doped Co clusters Physical Review B: Condensed Matter and Materials Physics, 80 (8). 085418_1-085418_9. ISSN 1098-0121

Full text not available from this repository.

Official URL: http://prb.aps.org/abstract/PRB/v80/i8/e085418

Related URL: http://dx.doi.org/10.1103/PhysRevB.80.085418

Abstract

Structures and physicochemical 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 toward H2 molecules as reported experimentally [ Nonose et al. J. Phys. Chem. 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.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65078
Deposited On:15 Oct 2011 12:00
Last Modified:15 Oct 2011 12:00

Repository Staff Only: item control page