Towards atomic-level mechanics: Adhesive forces between aromatic molecules and carbon nanotubes

Highlights: • Stability of carbon nanotube/aromatics interfaces is described using adhesive forces. • Adhesive forces at the interfaces are dominated by dispersion interaction. • Bending of flexible adsorbates enhances adsorption to curved adsorbents. • High curvature of the adsorbent decreases the interface stability. - Abstract: The adhesive forces for desorption of the four aromatic compounds benzene, anthracene, pyrene, and tetracene from a (8,0) carbon nanotube (CNT) are investigated and compared to the desorption from graphene. The desorption energies are found to be proportional to the size of the contact zone in the adsorbent/adsorbate complex while maximum adhesive forces are proportional to the part of the contact zone where attractive interactions are reduced when external forces pull on the adsorbate. To assess the influence of the curvature, type of CNT, and the adsorbate's orientation, the desorption processes from six zigzag CNT and four armchair CNT are studied for pyrene and tetracene. For some properties, the results are independent of the curvature of the adsorbent, whereas for others we find marked differences. Aspects of elasticity are considered as well as the influence of the Pauli exclusion principle on the equilibrium geometries in adsorbent/adsorbate complexes.