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.