Adsorption geometry of benzene on : Results of first-principles calculations
de Physique Appliquée, EPFL - 1015 Lausanne, Switzerland
2 SISSA - Via Beirut 2/4, 34014 Trieste, and INFM Trieste - 34014 Trieste, Italy
3 Dipartimento di Fisica Teorica and INFM, Università di Trieste - 34014 Trieste, Italy
Accepted: 13 October 2000
The atomic structure of the Pd(110)--benzene system has been determined by means of ab initio slab calculations. A C2 low-symmetry equilibrium configuration is predicted. The corresponding azimuthal angle of the adsorbed molecule is partly due to lateral interactions. The aromatic ring looses planar geometry and the C-H bonds bend away from the metal. STM images calculated for the C2 configuration are compatible with recent experimental data.
PACS: 82.65.My – Chemisorption / 68.35.Bs – Surface structure and topography
© EDP Sciences, 2000