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

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

Volume: 2 Issue: 2

Author(s): Mihail M. Sigalas*

Affiliation:

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

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

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.

Cite this article as:

Sigalas M. Mihail*, Computational Study of Carbon Open-Cages for Controllable Release of Nanoparticles, Current Nanomaterials 2017; 2 (2) . https://dx.doi.org/10.2174/2405461503666180208153143