Dispersion C3 coefficients for physisorption of heavy ions and atoms with graphene and carbon nanotubes

In the present work, the calculations have been performed for dispersion interaction between heavy elements (Zn+, Cd+, Hg+, Pb+, Zn, Cd, Hg, and Pb) with graphene and carbon nanotubes by evaluating van der Waals C-3 coefficients using the well-known Lifshitz theory. The dispersion coefficients are expressed in terms of reflection coefficients of graphene and carbon nanotubes which are calculated within the framework of the Dirac model. In addition, accurate values of dynamic dipole polarizabilities at imaginary frequencies of considered ions and atoms which are vital have been calculated using relativistic methods. The comparisons of our calculated static dipole polarizabilities for the considered elements with the values reported in the literature are also presented. The dispersion interactions of the considered heavy elements with the graphene and carbon nanotubes of different radii in a wide range of separation distances have been studied. The results have also been analyzed with another subtle variable, i.e., the gap parameter of the graphene wall. The interaction coefficients obtained for both the materials, i.e., for graphene and carbon nanotubes, are mutually compared and it is found that graphene can be said to be a preferable material for adsorption of these toxic heavy elements.

Automated summary

This study calculates the dispersion interactions between heavy elements and graphene/carbon nanotubes using the Lifshitz theory and compares the static dipole polarizabilities, finding that graphene may be a preferable material for adsorbing toxic heavy elements.