Encapsulation of Hydrogen Molecules in C<sub>50</sub> Fullerene: An <i>ab Initio</i> Study of Structural, Energetic, and Electronic Properties of H<sub>2</sub>@C<sub>50</sub> and 2H<sub>2</sub>@C<sub>50</sub> Complexes
Alireza Zeinalinezhad, Riadh Sahnoun
Abstract
cage. Other factors, such as the host-guest interactions and bond dissociation energy, were analyzed and discussed.
Topics & Concepts
FullereneMoleculeAb initioAb initio quantum chemistry methodsHydrogen moleculeHydrogenMaterials scienceComputational chemistryEncapsulation (networking)Chemical physicsElectronic structureChemistryPhysical chemistryOrganic chemistryComputer scienceComputer networkFullerene Chemistry and ApplicationsAtomic and Molecular PhysicsBoron and Carbon Nanomaterials Research