Computational Study of Nickel Cation Clusters, Nin+ (n = 1-4), and Their Binding Energies to Acetone

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dc.contributor.advisorBellert, Darrin Joseph, 1968-
dc.contributor.authorBrantley, Shelby
dc.contributor.departmentChemistry.en_US
dc.contributor.schoolsHonors College.en_US
dc.date.accessioned2016-08-08T17:05:16Z
dc.date.available2016-08-08T17:05:16Z
dc.date.copyright2016-05-01
dc.date.issued2016-08-08
dc.description.abstractMetal cluster systems are of extreme interest due to their potential use as catalysts. Computational studies of nickel cation clusters have been conducted to determine the fundamental binding properties and structures of these clusters. Density functional theory has been employed to optimize the Nin+ structures and evaluate the binding energy of the Nin+ structure bound to acetone. The functional/basis set combination of PBEPBE/aug-PVTZ was utilized in calculations and the binding energies of acetone to the cluster were determined to be 21802, 16851, 10437, and 13598 cm-1 for the nickel cation cluster n = 1 - 4 respectively. Trends in ligand binding correlate with Mulliken charge densities calculated within each cluster. This computational analysis provides motivation for planned experimental studies of the reactivity of nickel clusters toward a single bound ligand.en_US
dc.identifier.urihttp://hdl.handle.net/2104/9679
dc.language.isoen_USen_US
dc.rightsBaylor University projects are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. Contact libraryquestions@baylor.edu for inquiries about permission.en_US
dc.rights.accessrightsWorldwide accessen_US
dc.subjectChemistryen_US
dc.titleComputational Study of Nickel Cation Clusters, Nin+ (n = 1-4), and Their Binding Energies to Acetoneen_US
dc.typeThesisen_US

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