Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study
Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick
Topics & Concepts
Natural bond orbitalDensity functional theoryPhysisorptionChemistryBoron nitrideCarbon nanotubeIntermolecular forceComputational chemistryAdsorptionNanotubeMoleculeHOMO/LUMOCovalent bondChemical physicsPhysical chemistryNanotechnologyMaterials scienceOrganic chemistryBoron and Carbon Nanomaterials ResearchGraphene research and applicationsFullerene Chemistry and Applications