Show simple item record

dc.contributor.authorDatta, Soumendu
dc.contributor.authorKabir, Mohammad Mukul
dc.contributor.authorSaha-Dasgupta, Tanusri
dc.contributor.authorMookerjee, Abhijit
dc.date.accessioned2010-03-02T16:46:44Z
dc.date.available2010-03-02T16:46:44Z
dc.date.issued2009-08
dc.date.submitted2009-07
dc.identifier.issn1550-235X
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/1721.1/51884
dc.description.abstractStructures 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.en
dc.language.isoen_US
dc.publisherAmerican Physical Societyen
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.80.085418en
dc.rightsArticle 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.en
dc.sourceAPSen
dc.titleStructure, reactivity, and electronic properties of V-doped Co clustersen
dc.typeArticleen
dc.identifier.citationDatta, Soumendu et al. “Structure, reactivity, and electronic properties of V-doped Co clusters.” Physical Review B 80.8 (2009): 085418. © 2009 The American Physical Societyen
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.approverKabir, Mohammad Mukul
dc.contributor.mitauthorKabir, Mohammad Mukul
dc.relation.journalPhysical Review Ben
dc.eprint.versionFinal published versionen
dc.type.urihttp://purl.org/eprint/type/JournalArticleen
eprint.statushttp://purl.org/eprint/status/PeerRevieweden
dspace.orderedauthorsDatta, Soumendu; Kabir, Mukul; Saha-Dasgupta, Tanusri; Mookerjee, Abhijiten
dc.identifier.orcidhttps://orcid.org/0000-0002-3230-280X
mit.licensePUBLISHER_POLICYen


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record