Flinders University Flinders Academic Commons
 

Flinders Academic Commons >
Flinders Digital Archive >
Science and Engineering >
Chemistry, Physics & Earth Sciences >
Chemistry, Physics and Earth Sciences - Collected Works >

Please use this identifier to cite or link to this item: http://hdl.handle.net/2328/26342

Title: Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On (n=0-2) clusters
Authors: Gentleman, Alexander S
Addicoat, Matthew A.
Dryza, Viktoras
Gascooke, Jason
Buntine, Mark A
Metha, Gregory Francis
Keywords: Physical chemistry
Photoionisation
Spectroscopy
Metal oxide clusters
Issue Date: 2009
Publisher: American Institute of Physics
Citation: Gentleman, A.S., Addicoat, M.A., Dryza, V., Gascooke, J.R., Buntine, M.A., & Metha, G.F., 2009. Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On (n=0-2) clusters. Journal of Chemical Physics, 130(164311), 164311-1-164311-8.
Abstract: The experimental and theoretical adiabatic ionization energies (IEs) of the rhodium-holmium bimetallic clusters RhHo2On (n=0–2) have been determined using photoionization efficiency spectroscopy and density functional theory (DFT) calculations. Both sets of data show the IE of RhHo2O to be significantly lower than the values for RhHo2 and RhHo2O2, which are found to be similar. This indicates that there are significant changes in electronic properties upon sequential addition of oxygen atoms to RhHo2. The DFT investigations show that the lowest energy neutral structures are a C2v triangle for RhHo2, a C2v planar structure for RhHo2O where the O atom is doubly bridged to the Ho–Ho bond, and a C2v nonplanar structure for RhHo2O2, where the O2 is dissociative and each O atom is doubly bridged to the Ho–Ho bond in the cluster above and below the RhHo2 trimer plane. Good correlation between the experimental and computational IE data imply that the lowest energy neutral structures calculated are the most likely isomers ionized in the molecular beam. In particular, the theoretical adiabatic IE for the dissociative RhHo2O2 structure is found to compare better with the experimentally determined value than the corresponding lowest energy O2 associative structure.
URI: http://hdl.handle.net/2328/26342
ISSN: 0021-9606
Appears in Collections:Chemistry, Physics and Earth Sciences - Collected Works

Files in This Item:

File Description SizeFormat
Gentleman Photoionisation efficiency.pdf756.73 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback