Structural stability and kinetics of small carbon clusters on a bimetallic Cu/Ni(111) surface: A first-principles study

Using first-principle calculations within density functional theory, we investigate the energetics and kinetics of small carbon clusters on a bimetallic Cu/Ni(111) surface, which is proposed by replacing the subsurface of Ni(111) with a single layer of Cu. For small carbon clusters up to 10 atoms, the adsorption strength on the Cu/Ni(111) surface is much stronger than that of the same structure on either Ni(111) or Cu(111). Furthermore, linear chains are found to be more favorable than rings. It is also found that linear carbon chains on the Cu/Ni(111) surface can diffuse quickly, even faster than the adatom. Moreover, their mobility is higher than that of the same structure on Ni(111) (or Cu(111) for dimer diffusion). (C) 2012 Elsevier B.V. All rights reserved.