Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan Wasman Qadir, A. Suvitha
Topics & Concepts
Natural bond orbitalMoleculeMaterials scienceIntermolecular forceCarbon nanotubeDensity functional theoryComputational chemistryNanotubeAdsorptionHeteroatomAtoms in moleculesChemical physicsNanotechnologyPhysical chemistryChemistryOrganic chemistryRing (chemistry)Boron and Carbon Nanomaterials ResearchCarbon Nanotubes in CompositesFullerene Chemistry and Applications