Fullerene Nanocage: DFT and DTFB-MD Simulations

Masoud Darvish, Ganji, Fahimeh Bonyasi, Sepideh Tanreh, Mahyar Rezvani, Malak Hekmati
2017 J. Nanoanalysis   unpublished
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)
more » ... d as a tool for energy calculation. Doping endohedral methane molecules onto fullerene nanocage, it was witnessed that, the only stable complex might be formed by a single methane molecule entrapped inside the C 60 cage. It was further indicated that, when a large number of encapsulated CH 4 molecules are concerned, occasional chemisorption of the molecules on the inner surface of the cage would occur, ending up breaking the capsule side wall at NCH 4 =7. Further studied by density-functional tight-binding molecular dynamics (DFTB-MD) simulation, mechanism of the breakage indicated this complex as being highly unlikely to be stable.