Structural and magnetic properties of clean and methylthiolate-adsorbed Co(0Â 0Â 0Â 1) surfaces: a first-principles study

Aimed at studying new materials suitable for spintronic applications, we have performed density-functional theory calculations for clean and methylthiolate(CH3S)-adsorbed Co(0 0 0 1) surfaces. We find that the adsorption of methylthiolate at the three-coordinated FCC and HCP hollow sites is most stable. The S-C bond tends to be normal to the surface. The bonding between the Co surface atoms and the S atoms does not quench the interface magnetism, which makes organic molecular self-assembled monolayers with a CH3S headgroup in Co/organic heterostructures possible candidates for spin injection.