The adsorption structure on Co{0001}: a combined Tensor LEED and DFT study
2004; Elsevier BV; Volume: 572; Issue: 1 Linguagem: Inglês
10.1016/j.susc.2004.08.017
ISSN1879-2758
AutoresK. Pussi, M. Lindroos, J. Katainen, Karin Habermehl-Cwirzen, Jouko Lahtinen, Ari P. Seitsonen,
Tópico(s)Chemical and Physical Properties of Materials
ResumoThe geometric structure of a Co{0001}-(7×7)R19.1°–C6H6 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 [11¯00] 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.
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