Work

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Year: 2022

Type: article

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.

Source: Frontiers in Physics

DOI: 10.3389/fphy.2022.908694

Authors: Sierra Jubin, Aaditya Rau, Yuri Barsukov, Stephane Ethier, Igor Kaganovich

Institutions: Princeton University, Princeton Plasma Physics Laboratory, Johns Hopkins University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,490