Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

6-2005

Journal or Book Title

Journal of Physical Chemistry A

Volume

109

Issue

28

First Page

6294

Last Page

6302

DOI

10.1021/jp058078v

Abstract

The reaction paths for formation and isomerization of a set of silica SimOn (m = 2,3, n = 1−5) nanoclusters have been investigated using second-order pertubation theory (MP2) with the 6-31G(d) basis set. The MP2/6-31G(d) calculations have predicted singlet ground states for all clusters excluding Si3O2. The total energies of the most important points on the potential energy surfaces (PES) have been determined using the completely renormalized (CR) singles and doubles coupled cluster method including perturbative triples, CR-CCSD(T) with the cc-pVTZ basis set. Although transition states have been located for many isomerization reactions, only for Si3O3 and Si3O4 have some transition states been found for the formation of a cluster from the separated reactants. In all other cases, the process of formation of SimOnclusters appears to proceed without potential energy barriers.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 109 (2005: 6294, doi:10.1021/jp058078v. Copyright 2005 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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