Unveiling Carbon Cluster Coating in Graphene CVD on MgO: Combining Machine Learning Force field and DFT Modeling.

ABSTRACT: In this study, we investigate the behavior of carbon clusters (C_n, where n ranges from 16 to 26) supported on the surface of MgO. We consider the impact of doping with common impurities (such as Si, Mn, Ca, Fe, and Al) that are typically found in ores. Our approach combines density functional theory calculations with machine learning force field molecular dynamics simulations. It is found that the C₂₁ cluster, featuring a core-shell structure composed of three pentagons isolated by three hexagons, demonstrates exceptional stability on the MgO surface and behaves as an "enhanced binding agent" on MgO-doped surfaces. The molecular dynamics trajectories reveal that the stable C₂₁ coating on the MgO surface exhibits less mobility compared to other

SUBMITTER: Zhao Q 

PROVIDER: S-EPMC11450684 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature