Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

8-2003

Journal or Book Title

Journal of Physical Chemistry A

Volume

107

Issue

36

First Page

6936

Last Page

6943

DOI

10.1021/jp027860h

Abstract

The structures, energies, and fragmentation stabilities of silicon oxide clusters SimOn, with m = 1−5, n = 1, 2m + 1, are studied systematically by ab initio calculations. New structures for nine clusters are found to be energetically more favorable than previously proposed structures. Using the ground state structures and energies obtained from our calculations, we have also studied fragmentation pathways and dissociation energies of the clusters. Our computational results show that the dissociation energy is strongly correlated with the O/Si ratio. Oxygen-rich clusters tend to have larger dissociation energies, as well as larger HOMO−LUMO gaps. Our calculations also show that SiO is the most abundant species in the fragmentation products.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 107 (2003): 6936, doi:10.1021/jp027860h. Copyright 2003 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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