Fig. 2: CGM-MLP driven simulations of graphene growth on Cu(111) with different carbon incident kinetic energies (Ek). | Nature Communications

Fig. 2: CGM-MLP driven simulations of graphene growth on Cu(111) with different carbon incident kinetic energies (Ek).

From: Active machine learning model for the dynamic simulation and growth mechanisms of carbon on metal surface

Fig. 2

a 2.5 eV, b 5.0 eV, c 7.5 eV, and d 10 eV. Carbon atoms are colored black, and copper atoms are color-coded according to their height coordination. For the labels CX, X denotes the number of deposited carbon atoms. Different graphitization degrees can be observed when the carbon incident energy varies during the simulations. The fully dynamical simulations have correctly reproduced many subprocesses, such as the spontaneous diffusion of carbon monomers and dimers15, the stabilization effect of adsorbed Cu atoms for carbon rings, the energetically favorable property of carbon chains18, and the carbon ring breaking process18, achieving excellent agreements with previous DFT studies19. To ensure reproducibility, a repeated run is available in Supplementary Fig. 12.

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