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Title: Structure, stability, and dissociation of small ionic silicon oxide clusters [SiO{sub n}{sup +}(n = 3, 4)]: Insight from density functional and topological exploration

The structures, energies, isomerization, and decomposition pathways of small ionic silicon oxide clusters, SiO{sub n}{sup +} (n = 3, 4), on doublet and quartet energy surfaces are investigated by density functional theory. New structural isomers of these ionic clusters have been obtained with this systematic study. The energy ordering of the isomeric cluster ions on doublet spin surface is found to follow the same general trend as that of the neutral ones, while it differs on the quartet surface. Our computational results reveal the energetically most preferred decomposition pathways of the ionic clusters on both spin surfaces. To comprehend the reaction mechanism, bonding evolution theory has also been employed using atoms in molecules formalism. The possible reasons behind the structural deformation of some isomers on quartet surface have also been addressed. Our results are expected to provide important insight into the decomposition mechanism and relative stability of the SiO{sub n}{sup +} clusters on both the energy surfaces.
Authors:
; ; ; ;  [1]
  1. Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)
Publication Date:
OSTI Identifier:
22253762
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 23; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DECOMPOSITION; DEFORMATION; DENSITY FUNCTIONAL METHOD; DISSOCIATION; EXPLORATION; ION PAIRS; ISOMERIZATION; ISOMERS; REACTION KINETICS; SILICON OXIDES; STABILITY; SURFACES