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Computational Study of Carbon Open-Cages for Controllable Release of Nanoparticles

[ Vol. 2 , Issue. 2 ]


Mihail M. Sigalas*   Pages 104 - 109 ( 6 )


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.


Graphene nanoparticles, open and closed cages, density functional theory, Ab Initio molecular dynamic, entrapment and release of molecules, hydrogen and methane molecules.


Department of Materials Science, University of Patras, GR-26504 Patras

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