
Abstract
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.
Item Type: | Journal article |
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Faculties: | Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science |
Subjects: | 500 Science > 550 Earth sciences and geology |
URN: | urn:nbn:de:bvb:19-epub-18789-0 |
Alliance/National Licence: | This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively. |
Language: | English |
Item ID: | 18789 |
Date Deposited: | 10. Mar 2014, 14:14 |
Last Modified: | 04. Nov 2020, 13:00 |