Encapsulation of a Water Molecule inside C<sub>60</sub> Fullerene: The Impact of Confinement on Quantum Features
Orlando Carrillo‐Bohórquez, Álvaro Valdés, Rita Prosmiti
Abstract
are discussed, such as the rotational energy level splitting and the significant frequency shifts of the encapsulated water molecule vibrations. The impact of water encapsulation on quantum features is explored, and insights into the nature of the underlying forces are provided, highlighting the importance of a reliable first-principles description of the guest-host interactions.
Topics & Concepts
FullereneQuantum dotEncapsulation (networking)MoleculeNanotechnologyQuantumMaterials scienceChemistryChemical physicsPhysicsComputer scienceOrganic chemistryQuantum mechanicsComputer networkFullerene Chemistry and ApplicationsGraphene research and applicationsCarbon Nanotubes in Composites