Phys. Rev. Lett. 87, 216102 (2001) [4 pages]Light-Atom Location in Adsorbed Benzene by Experiment and TheoryReceived 31 May 2001; published 1 November 2001 Locations of light atoms in C6D6 on Ru{0001} have been determined by low energy electron diffraction (LEED) and density functional theory (DFT). For the favored site/orientation in the p(√7×√7)-R19° phase, we find alternating outward bowing of the C-D bonds of 24° and 9° via LEED, and 22° and 14° via DFT. This remarkable agreement 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 aromaticity induced by the bonding to the substrate. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.87.216102
DOI:
10.1103/PhysRevLett.87.216102
PACS:
68.43.Bc, 61.14.Hg, 68.43.Fg, 68.43.Pq
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