The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Topics & Concepts
Natural bond orbitalChemistryDensity functional theoryIntermolecular forceAtoms in moleculesComputational chemistryHOMO/LUMOBasis setMoleculeNanotubeAdsorptionChemical physicsBand gapCarbon nanotubeNanotechnologyPhysical chemistryMaterials scienceOrganic chemistryOptoelectronicsBoron and Carbon Nanomaterials ResearchFullerene Chemistry and ApplicationsNonlinear Optical Materials Research