Light-atom location in adsorbed benzene by experiment and theory - art. no. 216102

Locations of light atoms in C6D6 on Ru(0001) have been determined by low en ergy electron diffraction (LEED) and density functional theory (DFT). For t he favored site/orientation in the p(root7 x root7-)-R19 degrees phase, we find alternating outward bowing of the C-D bonds of 24 degrees and 9 degree s via LEED, and 22 degrees and 14 degrees via DFT. This remarkable agreemen t gives important cross confirmation of the validity of these techniques in describing the subtle contributions of light atoms to adsorbate scattering and energetics. The buckling is explained as a consequence of decreased ar omaticity induced by the bonding to the substrate.