Author:
Jubin Sierra,Rau Aaditya,Barsukov Yuri,Ethier Stephane,Kaganovich Igor
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.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics,Materials Science (miscellaneous),Biophysics
Cited by
8 articles.
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