Electronic properties of new zeolitic supra-lattices

Abstract

We present the results of ab initio molecular dynamics simulations applied to ‘all-silica sodalite’ [Si₁₂O₂₄], modified by doping with P or As atoms, to investigate the possible technological interest of the new systems. The doping represents an alternative technique to insert electrons into a zeolitic cavity. The simulation of radial distribution functions, coordination numbers, bond distances and bond angles variations, together with electron densities, electronic density of states and vibrational spectra has revealed that these systems could be of possible interest as new optical materials.