The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Topics & Concepts
Natural bond orbitalBoron nitrideChemistryDensity functional theoryComputational chemistryAdsorptionBasis setAtoms in moleculesOrbital hybridisationMoleculeONIOMvan der Waals forceNanotubeChemical physicsNanotechnologyCarbon nanotubePhysical chemistryMolecular orbitalMaterials scienceOrganic chemistryValence bond theoryBoron and Carbon Nanomaterials ResearchEnergetic Materials and CombustionFullerene Chemistry and Applications