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Dramatic Differences between the Energy Landscapes of SiO and SiS Zeotype Materials.

The article discusses the energy landscape of tetrahedral sulfide (TS) materials, which carried out periodic density functional theory (DFT) calculations on SiS materials. It performed similar calculations on silicon dioxide versions of the same crystals where total energies and optimized geometries...

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Published in:Journal of the American Chemical Society Vol. 129; no. 42; pp. 12588 - 12590
Main Authors: Zwijnenburg, Martijn A., Corà, Furio, Bell, Robert G.
Format: Article
Published: American Chemical Society 10/24/2007
Subjects:
Density functionals
Silica
Silicon compounds
Functional analysis
Physical sciences
Online Access:View this record in EBSCOhost
Summary:The article discusses the energy landscape of tetrahedral sulfide (TS) materials, which carried out periodic density functional theory (DFT) calculations on SiS materials. It performed similar calculations on silicon dioxide versions of the same crystals where total energies and optimized geometries of the different silicon dioxide and SiS materials were found. It inferred that targeting sulfide chemistry could highly productive in nanoporous structures.