Combination of experimental methods with computational studies for predication of structural and photo-physical properties in Layered Double Hydroxides(LDHs) as novel nanocomposites

In the present work, after investigation about experimental approach in preparation of LDHs with large organic anions and characteristic studies of synthesized LDHs compounds with XRD –FT/IR-TGA -SEM-EDX- DRS and Photoluminescence spectroscopy(PL) analyses, these results are comprised with three level of computational studies involve molecular modeling, molecular dynamic simulation & quantum mechanic computation for confirmation of experiment results and proposition of exclusive structural properties: calculated X-ray diffraction pattern , proper aggregation, displacement stability of LDH contents, details of microscopic positions and distribution of nonbonding forces in LDHs environment through trajectory analysis file, and study of opto-physical activities: band structure analyses for band gap energies suggestion , electronic structure evaluates, and photo-optical investigation contain simulated edge absorption and appropriate aggregation make–photoluminescence efficiency, were explored. This kind of combined research can introduce Large Organic Acidic Anions –LDH (LOA-LDH) as advanced applied materials in broad range of nano technology.

Keywords:

Layered Double Hydroxides , computational , Molecular simulation