Objective: Explore ways to create open and closed cages with graphene nanoparticles
(GNPs) by appropriately placing hydrogen atoms on their surfaces.
Method: Density Functional Theory (DFT) have been used for geometry optimization of the GNPs.
Results: The controllable release of hydrogen and methane entrapped inside the open nanocages have
been studied by adjusting the temperature with ab initio molecular dynamic.
Conclusion: New type of open cages has been found with seashell-like geometries and partially open
cages with a tongue-like structure.
Keywords: Graphene nanoparticles, open and closed cages, density functional theory, Ab Initio molecular dynamic, entrapment
and release of molecules, hydrogen and methane molecules.
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