Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9)
Karwan Wasman Qadir, Mohsen Doust Mohammadi, Firas K. Mohamad Alosfur, Hewa Y. Abdullah
Topics & Concepts
Density functional theoryMaterials scienceBasis setChemical physicsNanotubePartial chargeElectronic structureComputational chemistryMoleculeNanotechnologyCarbon nanotubeChemistryOrganic chemistryBoron and Carbon Nanomaterials ResearchOrganoboron and organosilicon chemistryAdvanced Physical and Chemical Molecular Interactions