STRUCTURAL AND ELECTRONIC-PROPERTIES OF SODALITE - AN AB-INITIO MOLECULAR-DYNAMICS STUDY

Structural, vibrational, and electronic properties of crystalline sodalite are analyzed using ab initio molecular dynamics based on density functional theory (Car-Parrinello method). This is the first theoretical study of sodalite based on first principles, in which the full periodicity of the lattice is explicitely taken into account. The computed structural and vibrational properties are in good agreement with available experimental data. The dependence of such properties upon different ions inside the sodalite framework show the correct trend. We have also analyzed the properties of the neutral sodalite framework with no interframework atoms: this ideal structure is found to be stable and metallic; its electronic structure elucidates the origin of the active sites of this material. Moreover we have synthesized and characterized two sodalites: hydroxysodalite and hydrosodalite. Photoelectron spectroscopy and fouler transform infrared spectroscopy data for these materials are shown.