Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
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 o...
| الحاوية / القاعدة: | Frontiers in Physics |
|---|---|
| المؤلفون الرئيسيون: | , , , , |
| التنسيق: | مقال |
| اللغة: | الإنجليزية |
| منشور في: |
Frontiers Media S.A.
2022-08-01
|
| الموضوعات: | |
| الوصول للمادة أونلاين: | https://www.frontiersin.org/articles/10.3389/fphy.2022.908694/full |
| الملخص: | 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. |
|---|---|
| تدمد: | 2296-424X |