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

Author(s): Mihail M. Sigalas*.

Journal Name: Current Nanomaterials

Volume 2 , Issue 2 , 2017

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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.

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Article Details

VOLUME: 2
ISSUE: 2
Year: 2017
Page: [104 - 109]
Pages: 6
DOI: 10.2174/2405461503666180208153143

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