Theoretical Investigation of Methane Storage Capacity into the C98 Fullerene

We considered to density functional based tight binding (DFTB) method for geometry optimization and calculation of adsorption energy . in this model we evaluated capacity of methane for energy storage . the results obtained show that 2 methane molecule being incorporated inside and 58 methane onthe cage can form the stable complex with C98 fullerene . also we calculated binding energy for complex between the C98 fullerene and the methanemolecule. Here we show the results of our theoretical investigation on methane adsoption into C98 as a suitable material for energy storage. Also first principle molecular dynamic simulation performed at room temperature and show that when 58 methane incorporated on the cage , system is stable and this complex seems to be highly plausible

کلیدواژه های Theoretical Investigation of Methane Storage Capacity into the C98 Fullerene:

C98 Fullerene ، Methane ، Encapsulation ، storage