NDLI: Energetics and structures of the initial stages of nucleation of (SiO<sub>2</sub>)<sub>N</sub> species: possible routes to highly symmetrical tetrahedral clusters

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Physical Chemistry Chemical Physics Vol - 9 Issue - 8

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Energetics and structures of the initial stages of nucleation of (SiO₂)_N species: possible routes to highly symmetrical tetrahedral clusters

Content Provider	Royal Society of Chemistry (RSC)
Author	Illas, Francesc Bromley, Stefan T.
Copyright Year	2007
Abstract	A detailed survey of the low energy isomer spectrum of (SiO2)N, N = 6–10, 13, 16 has been performed using interatomic potential based global optimisations refined via high-level density functional calculations. Within these spectra, including many isomers reported for the first time, structurally and energetically viable pathways for the initial stages of silica cluster growth through SiO2 nucleation are identified. The role of the exceptionally stable (SiO2)8 ground state “magic” cluster is highlighted in the possible formation of highly symmetric fully tetrahedral clusters of size (SiO2)10 and (SiO2)16. These clusters are found to form a part of a natural (SiO2)NN = 7, 10, 13, 16 sequence together with the C3v ground states for (SiO2)7 and (SiO2)13. The fully tetrahedral clusters are argued to be likely relatively long-lived metastable species in the process of gas phase SiO2 nucleation due to the manner of their termination. It is speculated that larger tetrahedral (SiO2)40 clusters may exhibit porous structures.
Starting Page	1078
Ending Page	1086
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	9
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b615455g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Nuclear isomer Interatomic potential Nucleation Magic in fiction Silicon dioxide Metastability
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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