Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Topics & Concepts
ChemistryNatural bond orbitalDensity functional theoryNanocagesIntermolecular forceAdsorptionAtoms in moleculesAb initioMoleculeHOMO/LUMOComputational chemistryChemical physicsAcroleinFullerenePhysical chemistryOrganic chemistryCatalysisFullerene Chemistry and ApplicationsGraphene research and applicationsBoron and Carbon Nanomaterials Research