Adsorption sensitivity of zigzag GeC nanotube towards N2, CO, SO2, HCN, NH3, and H2CO molecules

Abstract

Reactivities of the single-walled (6,0) germanium carbide nanotube (GeCNT) towards the small molecules like N2, CO, SO2, HCN, NH3, and H2CO are theoretically studied at the ONIOM(B3LYP/LANL2DZ/6-311++G(d,p):UFF) level. For the adsorption of a single molecule, a pyrene-like ring of the nanotube is chosen as the adsorption site in the high layer of the ONIOM calculations, while a coronene-like ring is considered for the adsorption of the second molecule. The nature of the binding between the nanotube and the adsorbate molecule is analyzed from the computed binding energy, density of states (DOS), charge transfer, and isosurface of total electron density.