Damped Zaremba-Kohn (dZK) model: van der Waals Corrected Density Functionals for Cylindrical Surfaces

We study the damped Zaremba-Kohn model (dZK) to molecules adsorbed on a curved cylindrical conducting surface and combine this model with semilocal density functionals; i.e. Perdew-Burke-Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN). The dZK model starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damp this formula at a short-range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. The vdW-dZK model has previously been successfully applied to study the physisorption of graphene on metals and graphene adsorbed on Transition metal dichalcogenide (TMD) layered materials. In this work, we put forward a derivation of vdW energy in such geometry using cylindrical green’s function and the asymptotic behavior of Bessel functions of the second kind. In general, vdW interactions are remarkably sensitive to the geometry and electronic structure of a given system. Furthermore, we compute the binding energies and equilibrium distances using our vdW model for nitrogen dioxide and ammonia molecules adsorbed on single-walled carbon nanotubes. We also compare our results with GGA and meta-GGA combined rVV10, a widely used non-local functional.