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...

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Bibliographic Details

Published in:	Frontiers in Physics
Main Authors:	Sierra Jubin, Aaditya Rau, Yuri Barsukov, Stephane Ethier, Igor Kaganovich
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2022-08-01
Subjects:	graphene boron adatom adsorption DFT molecular dynamics
Online Access:	https://www.frontiersin.org/articles/10.3389/fphy.2022.908694/full