The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Topics & Concepts
Natural bond orbitalNanosheetDensity functional theoryAtoms in moleculesIntermolecular forceMaterials scienceMoleculeComputational chemistryAdsorptionHOMO/LUMOChemical physicsBoron nitrideDopingBasis setBand gapNanotechnologyChemistryPhysical chemistryOrganic chemistryOptoelectronicsBoron and Carbon Nanomaterials ResearchAdvanced Chemical Physics StudiesFullerene Chemistry and Applications