Electronic properties of new zeolitic supra-lattices

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 zeoli tic cavity. The simulation of radial distribution functions, coordination n umbers, bond distances and bond angles variations, together with electron d ensities, electronic density of states and vibrational spectra has revealed that these systems could be of possible interest as new optical materials.