Local energy decomposition analysis and molecular properties of encapsulated methane in fullerene (CH <sub>4</sub> @C <sub>60</sub> )
Aleksander Jaworski, Niklas Hedin
Abstract
High-level electronic structure calculations provide quantitative insights into noncovalent interactions in endohedral complexes of fullerene C 60 (X@C 60 ; X = He, He 2 , Ne, Ar, Kr, CH 4 ).
Topics & Concepts
FullereneEndohedral fullereneDecompositionMethaneMolecular clusterElectronic structureChemistryNon-covalent interactionsComputational chemistryMaterials scienceChemical physicsPhysical chemistryMoleculeOrganic chemistryHydrogen bondFullerene Chemistry and ApplicationsAdvanced Chemical Physics StudiesAtomic and Molecular Physics