Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2004

Journal or Book Title

Journal of Chemical Physics

Volume

121

Issue

20

First Page

9925

Last Page

9930

DOI

10.1063/1.1809600

Abstract

Density functional theory has been used to investigate the binding of propene to small Ag clusters in the gas phase. The binding mechanism based on frontier orbital theory, which we used previously to describe the binding between propene and the Au clusters, works for the pure Ag clusters as well. Among other things, it explains the trends of the desorption energy of propene as a function of the Ag cluster size. We show that one can predict the binding site of propene by examining the shape of the lowest unoccupied molecular orbitals (LUMOs) of the bare clusters and correlate the strength of the bond to the orbital energies of the LUMOs of the bare cluster.

Comments

The following article appeared in Journal of Chemical Physics 121 (2004): 9925, and may be found at doi:10.1063/1.1809600.

Rights

Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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