| Contrast behaviors in the adsorption, diffusion, nucleation, and growth of carbon adatoms on stepped metal surfaces (2009) | |||||||||
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| To reveal the growth mechanism in the initial nucleation stage of graphene on metal surfaces, in this work we study the energetics and kinetics of carbon adatoms on three (stepped) metal surfaces: Ir(111), Ru(0001) and Cu(111) using DFT technique. Though results of single carbon atoms can hardly give any interesting physics, through the study of carbon-carbon dimers we find the competition between C-C bonding and C-metal bonding, together with different C-metal bonding types, can result in quite different behaviors. On Ir(111) and Ru(0001), two carbon atoms repel each other, while they prefer to form dimers only at the lower edge of substrate steps, which explains the initial step edge nucleation observed in experiments. In contrast, on Cu(111) two carbon atoms attract each other and prefer to form dimers on flat surface, which predicts the initial growth of graphene happens everywhere on Cu(111). | |||||||||
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