Structure, reactivity, and electronic properties of V-doped Co clusters
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Datta-2009-Structure, reactivit.pdf
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Author(s)
Datta, Soumendu
Kabir, Mohammad Mukul
Saha-Dasgupta, Tanusri
Mookerjee, Abhijit
Date Issued
August 2009
Journal
Physical Review B
Publisher
American Physical Society
Citation
Datta, Soumendu et al. “Structure, reactivity, and electronic properties of V-doped Co clusters.” Physical Review B 80.8 (2009): 085418. © 2009 The American Physical Society
Version
Final published version
Abstract
Structures and physicochemical properties of V-doped Co[subscript 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[subscript 13−m]V[subscript m] clusters toward H[subscript 2] 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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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.
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DOI of Published Version
http://dx.doi.org/10.1103/PhysRevB.80.085418
