1307.6971 (Thomas Sirtl et al.)

Adsorption structure determination of a large polyaromatic trithiolate
on Cu(111): combination of LEED-I(V) and DFT-vdW    [PDF]

Thomas Sirtl, Jelena Jelic, Joerg Meyer, Kalpataru Das, Wolfgang M. Heckl, Wolfgang Moritz, John Rundgren, Michael Schmittel, Karsten Reuter, Markus Lackinger

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.

View original: http://arxiv.org/abs/1307.6971