First Principles Study of NO and NNO Chemisorption on Silicon Carbide Nanotubes and Other Nanotubes

Using methods based on first principles, we find that NO and NNO molecules can be chemisorbed on silicon carbide nanotubes (SiCNTs) with an appreciable binding energy and that this is not the case for either carbon nanotubes (CNTs) or boron nitride nanotubes (BNNTs). A detailed analysis of the energetics, geometry, and electronic structure of various isomers of the complexes was performed. The adsorption energy (∼-0.7 eV) is larger for the SiCNT-NO complex. The complex exhibits magnetism, and a ferromagnetic coupling of spins is observed when more than one NO molecule is adsorbed. This observation suggests that magnetic properties can be used to sense the amount of NO molecules adsorbed. The SiCNT-NNO complex is a nonmagnetic system in which five-membered rings form at the binding site.