Surface Functionalization with Phosphazene Substrates. Part II. Theoretical and Experimental Investigations of the Interactions of Hexachlorocyclophosphazene with Hydroxylated Silicon-based Surfaces |
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| Authors: | Pier Luigi Silvestrelli Mario Gleria Roberto Milani Angelo Boscolo Boscoletto |
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| Affiliation: | (1) Dipartimento di Fisica “G.Galilei”, Università di Padova, Via F.Marzolo 8, 35131 Padova, Italy;(2) DEMOCRITOS National Simulation Center, INFM-CNR, Trieste, Italy;(3) Istituto di Scienze e Tecnologie Molecolari del CNR, Sezione di Padova, c/o Dipartimento di Scienze Chimiche dell’Università, Via F.Marzolo 1, 35131 Padova, Italy;(4) Polimeri Europa, Tecnologia Chimica di Base, Via della Chimica 5, 30175 Porto Marghera, Venezia, Italy |
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| Abstract: | The interaction of hexachlorocyclophosphazene (HCCP) with the hydroxylated silicon-based surfaces is studied by a combination
of XPS experimental analysis and theoretical ab initio simulations, including the estimate of the energy barriers via CI-NEB method to determine the minimum energy reaction paths.
Several possible, stable chemisorbed configurations are found to exist, whose structural, energetic, and electronic properties have been analyzed in detail. The
theoretical results are in good qualitative agreement with available experimental data. In particular, we get indications
that water plays a crucial role in the surface functionalization with HCCP, although the presence of a suitable solvent (e.g.
tetrahydrofuran, THF) seems to be essential.
This paper is dedicated to Prof. Harry R. Allcock and the pioneering discoveries of his research group particularly in polyphospazenes
and generally in materials science. |
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| Keywords: | Hexachlorocyclophosphazene surface functionalization silanols ab initio calculations CI-NEB methods |
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