jp0493733_si_001.pdf (32.44 kB)
Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR, and MFI
journal contribution
posted on 2004-07-01, 00:00 authored by R. Astala, Scott M. Auerbach, P. A. MonsonWe 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.