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

[ Vol. 2 , Issue. 2 ]

Author(s):

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

Abstract:


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.

Affiliation:

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

Graphical Abstract:



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