• 文献标题:   Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
  • 文献类型:   Article
  • 作  者:   JUBIN S, RAU A, BARSUKOV Y, ETHIER S, KAGANOVICH I
  • 作者关键词:   graphene, boron adatom, adsorption, dft, molecular dynamic
  • 出版物名称:   FRONTIERS IN PHYSICS
  • ISSN:   2296-424X
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.3389/fphy.2022.908694
  • 出版年:   2022

▎ 摘  要

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.