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.