10.1021/jp0493733.s001
R. Astala
R.
Astala
Scott M. Auerbach
Scott M.
Auerbach
P. A. Monson
P. A.
Monson
Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical
Properties of SOD, LTA, CHA, MOR, and MFI
American Chemical Society
2004
silica zeolites
plane waves
zeolites exhibit
zeolitic phases
Mechanical Properties
density
MFI
CHA
silica sodalite
Density Functional Theory Study
SOD
silica LTA
MOR
2004-07-01 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Density_Functional_Theory_Study_of_Silica_Zeolite_Structures_Stabilities_and_Mechanical_Properties_of_SOD_LTA_CHA_MOR_and_MFI/3333880
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 anisotropies
are observed.