Metal-atom diffusion in graphene and polyacetylene solids was studied using first-principles calculations. Common features were found between both systems; the low-negativity atoms such as Al diffused across the π-conjugated carbon–carbon (C–C) bonds and had large potential barriers around 0.4–0.8eV, while high-negativity atoms like Au moved along the π-conjugated C–C bonds and had small barriers less than 0.2eV. By analyzing electronic structures, it was shown that such differences originated from the difference in bonding characteristics between metal atoms and organic systems; reflecting the electronegativity of metal atoms.

Metal-Atom Diffusion in Organic Solids: First-Principles Study of Graphene and Polyacetylene Systems. Y.Tomita, T.Nakayama: Applied Physics Express, 2010, 3, 091601