Conversion of multilayer graphene into continuous ultrathin sp 3-bonded carbon films on metal surfaces

The conversion of multilayer graphenes into sp 3-bonded carbon films on metal surfaces (through hydrogenation or fluorination of the outer surface of the top graphene layer) is indicated through first-principles computations. The main driving force for this conversion is the hybridization between sp 3 orbitals and metal surface d z 2 orbitals. The induced electronic gap states and spin moments in the carbon layers are confined in a region within 0.5â.nm of the metal surface. Whether the conversion occurs depend on the fraction of hydrogenated (fluorinated) C atoms at the outer surface and on the number of stacked graphene layers. In the analysis of the Eliashberg spectral functions for the sp 3 carbon films on a metal surface that is diamagnetic, the strong covalent metal-sp 3 carbon bonds induce soft phonon modes that predominantly contribute to large electron-phonon couplings, suggesting the possibility of phonon-mediated superconductivity. Our computational results suggest a route to experimental realization of large-area ultrathin sp 3-bonded carbon films on metal surfaces.open3

Jahn-Teller driven perpendicular magnetocrystalline anisotropy in metastable ruthenium

A metastable phase of body-centered-tetragonal ruthenium (bct Ru) is identified to exhibit a large perpendicular magnetocrystalline anisotropy (PMCA), whose energy E-MCA is as large as 150 mu cV/atom, which is two orders of magnitude greater than those of 3d magnetic metals. Further investigation over the range of tetragonal distortion suggests that the appearance of magnetism in the bct Ru is governed by the Jahn-Teller spit e(g) orbitals. Moreover, from band analysis, MCA is mainly determined by an interplay between two e(g) states, d(x)(-y)(2)(2)and d(z)(2) states, as a result of level reversal associated with tetragonal distortion.open1