The adsorption structure on Co{0 0 0 1}: a combined Tensor LEED and DFT study

The geometric structure of a Co { 0 0 0 1 } - ( 7 × 7 ) R 19.1 ° – C 6 H 6 surface formed by adsorption of benzene to the saturation coverage at 170 K has been determined by low energy electron diffraction (LEED). The favored model consists of a flat laying, nearly undisturbed benzene molecule, with the hydrogen–carbon bonds bent away from the substrate by 0.3 ± 0.2 Å. The carbon ring lies at a hcp-site with the two parallel C–C bonds aligned with [ 1 1 ¯ 0 0 ] direction. Buckling between the inequivalent carbon atoms in the molecular ring is within the experimental uncertainty (0.01 ± 0.11 Å). The experimental results are supported by density functional calculations.