arXiv Open Access 2024

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

S. Jubin A. Rau Y. Barsukov S. Ethier I. D. Kaganovich

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Abstrak

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.

Topik & Kata Kunci

physics.comp-ph

Penulis (5)

S. Jubin

A. Rau

Y. Barsukov

S. Ethier

I. D. Kaganovich

Format Sitasi

APA MLA BibTeX

Jubin, S., Rau, A., Barsukov, Y., Ethier, S., Kaganovich, I.D. (2024). Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions. https://arxiv.org/abs/2401.02547

Akses Cepat

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Informasi Jurnal

Tahun Terbit: 2024
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓