Investigate The Properties Of Mg_n Clusters And Their Hydrogen-storage Mechanism

With the development of computer technology, quantum chemistry has been widelyapplied in chemistry and other related area. In this study, we studied the geometricstructures and stability of Mgnclusters (n=2~17), and the properties of hydrogenstorage for the Mgnclusters (n=2~9) were researched using DFT method.The global minimum structures of the Mgnclusters have been determined using theso-called “kick method”. With the improved DFT method of B3PW91functional andGrimme’s dispersion correction, a series of the most stable structure of the Mgnclustershave been found and a novel Mg9structure has been located. Subsequently, thechemisorption of hydrogen onto the Mgnclusters was systemically studied. Consideringthe average adsorption energies and the ratio of Mg and H, we developed a function thatcan describe the relation between average adsorption energy and number of Mg and Hatoms. Our result may be helpful in future for developing different kinds of gaschemisorption materials.