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Base-Cataytic Properties of Solid Silicon Imidonitrides

Published online by Cambridge University Press:  01 February 2011

Peter Kroll  and
Dirk Mertens
Peter Kroll
Affiliation:
Department of Inorganic Chemistry, RWTH Aachen, Prof.-Pirlet-Str. 1, 52056 Aachen, Germany.
Dirk Mertens
Affiliation:
Department of Inorganic Chemistry, RWTH Aachen, Prof.-Pirlet-Str. 1, 52056 Aachen, Germany.
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Abstract

Structural models of silicon imidonitride (SiNH) solids are studied using density functional methods. The porous models have densities between 1.6 and 2.4 g/cm3 with pore sizes between 4.5 Å and 7.5 Å. The networks consist of Si-N and N-H bonds only, with N-H and N-H2 groups located at the internal surface. Calculated Raman spectra compare very well with experimental results. We observed proton transfer reactions from an inserted malononitrile molecule to the SiNH-host during Car-Parrinello molecular dynamic simulations. The proton affinity of porous silicon imidonitride structures is confirmed by an energy gain for the proton transfer reaction to both N-H and N-H2 groups.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 731: Symposium W – Modeling and Numerical Simulation of Materials Behavior and Evolution , 2002 , W5.9
Copyright
Copyright © Materials Research Society 2002

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