First-Principles Study of the Initial Growth Stages of Carbon Chain on Ni(111) Surface

Using spin-polarized density-functional theory calculations, we have studied the initial growth stages of carbon atomic chain on Ni(111) surface by examining the adsorptions of carbon atoms one after another. It is observed that the chain nanostructure eventually joins to form a first threefold coordination, indicating that threefold coordination sites act as the nucleation centers during the chain growth progress. We also find that the stable carbon chain is more favorable than a six-member carbon ring grown on Ni(111) surface. Our results will contribute to the studies of initial growth stages of carbon structures on metal surface.