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Extensive urbanization has greatly raised the demand for cleaner coal-and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C 60 fullerene was investigated through a combined approach wherein density functional based tight binding (DFTB) method was used to optimize the geometry while ab initio density functional theory (DFT)fatcat:pafw3hnrkzfnjielffirxu3psa