AUTHOR=Jubin Sierra , Rau Aaditya , Barsukov Yuri , Ethier Stephane , Kaganovich Igor TITLE=Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions JOURNAL=Frontiers in Physics VOLUME=10 YEAR=2022 URL=https://www.frontiersin.org/journals/physics/articles/10.3389/fphy.2022.908694 DOI=10.3389/fphy.2022.908694 ISSN=2296-424X ABSTRACT=

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.