Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.
@article{arxiv.2401.02547,
title = {Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions},
author = {S. Jubin and A. Rau and Y. Barsukov and S. Ethier and I. D. Kaganovich},
journal= {arXiv preprint arXiv:2401.02547},
year = {2024}
}