Encapsulation of Hydrogen Molecule in Fullerene (C₆₀)

Abstract

The possibility of utilizing an endohedrally hydrogen‐filled fullerene (C₆₀) system as a hydrogen detecting and monitoring system has been investigated via molecular dynamic simulation (MD) and density functional theory (DFT) calculations at B3LYP/6‐31G level of theory. The results indicate that the dominating phenomenon is physisorption, and due to the weak interaction of hydrogen molecule with fullerene, there is not significant change in electronic properties of C₆₀ after H₂ encapsulation.

Keywords:

• Fullerene
• Molecular dynamics simulation
• Density functional theory
• Hydrogen adsorption