作者
R Astala, Scott M Auerbach, PA Monson
发表日期
2004/7/1
期刊
The Journal of Physical Chemistry B
卷号
108
期号
26
页码范围
9208-9215
出版商
American Chemical Society
简介
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.
引用总数
200520062007200820092010201120122013201420152016201720182019202020212022202341038383912512537431186