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Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials

Ning, N. and Calvo, F. and van Duin, A. C. T. and Wales, D. J. and Vach, H. (2009) Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials. Journal of Physical Chemistry C, 113 (2). pp. 518-523. ISSN 1932-7447.

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The possibility of the formation of different silica nanostructures based on fully coordinated spheroidal nanocages (SiO2)24 is theoretically investigated using a pairwise potential and the ReaxFFSiO reactive force field. Molecular dynamics simulations at T = 300 K predict that while these nanocages are thermally stable, they spontaneously undergo dimerization upon contact by forming two siloxane bridges. The corresponding reaction pathways obtained with both methods are quantitatively confirmed by electronic structure calculations performed at the Hartree-Fock and density functional theory levels. The barrierless dimerization of silica nanocages is the first step of subsequent polymerizations into strongly bound inorganic materials. Routes to polymerization and possible applications are discussed.

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van Duin, A. C. T.0000-0002-3478-4945
Additional Information:© 2008 American Chemical Society. Received: May 22, 2008; Revised Manuscript Received: October 13, 2008. Publication Date (Web): December 17, 2008. N.N. is the recipient of a PhD studentship from the “Ministère de l’Enseignement Supérieur et de la Recherche”. A part of this work was financed by the EADS Corporate Foundation. We like to thank the “Institut du Développement et des Ressources en Informatique Scientifique” (IDRIS), who supported part of the computational work discussed herein. The authors are also grateful to Dr. Roberto Santoprete for his help during the early stages of this work and to Dr. Grygoriy Dolgonos for his technical assistance. Supporting Information: Animation of the spontaneous dimerization of two silica nanocages simulated with the Flikkema−Bromley pair potential (mpg format). This material is available free of charge via the Internet at
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Ministère de l’Enseignement Supérieur et de la RechercheUNSPECIFIED
EADS Corporate FoundationUNSPECIFIED
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Deposited On:02 Feb 2009 21:21
Last Modified:03 Oct 2019 00:35

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