Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 26, Pages 11054-11060Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp50752a
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Funding
- Nanosystems-Initiative Munich (NIM)
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie (FCI)
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The adsorption geometry of 1,3,5-tris(4-mercaptophenyl)benzene (TMB) on Cu(111) is determined with high precision using two independent methods, experimentally by quantitative low energy electron diffraction (LEED-I(V)) and theoretically by dispersion corrected density functional theory (DFT-vdW). Structural refinement using both methods consistently results in similar adsorption sites and geometries. Thereby a level of confidence is reached that allows deduction of subtle structural details such as molecular deformations or relaxations of copper substrate atoms.
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