Roope Astala, Scott M. Auerbach and Peter A. Monson,
``Density Functional Theory Study of Silica Zeolite Structures:
Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR and MFI,''
J. Phys. Chem. B 108, 9208-9215 (2004).
Abstract
We have investigated various silica zeolites using density functional
theory with periodic supercells, plane waves and pseudopotentials.
These zeolitic phases include silica sodalite, chabazite, mordenite,
silica LTA and silicalite.
Atom-level geometries, elastic properties and
cohesive energies are presented. Although the zeolites exhibit a wide range
of Si-O-Si angles and densities, the cohesive energies
remain nearly constant. The elastic properties vary significantly
from one phase to another, and in some cases large
elastic anisotropy is observed.
Prof SM Auerbach
21 July 2004