Zr-metal adhesion on graphenic nanostructures

3 pages, 3 figures.-- PACS nrs.: 68.35.Np, 61.46.Fg, 61.46.Df.Our high resolution transmission electronic microscopy studies of multiwall carbon nanotubes show, after the growth of zirconia nanoparticles by a hydrothermal route, the presence of surface Zr, forming an atomically thin layer. Using first-principles calculations we investigate the nature of the Zr–C interaction, which is neither ionic nor covalent, and the optimal coverage for the Zr metal in a graphene flake. This preferred coverage is in agreement with that deduced from electron energy loss spectra experiments. We show also that the amount of charge transferred to the C layer saturates as the Zr coverage increases and the Zr–C bond becomes weaker.We want to acknowledge the support by the ETORTEK (NANOMAT) program of the Basque government, the Intramural Special Project (Reference No. 2006601242), the Spanish Ministerio de Ciencia y Tecnología (MCyT) of Spain (Grant No. Fis 2007-66711-C02-C01), and the European Network of Excellence NANOQUANTA (NM4-CT-2004-500198). Y.S.P. gratefully acknowledges his DIPC grant.Peer reviewe