| Issue |
Europhys. Lett.
Volume 52, Number 6, December II 2000
|
|
|---|---|---|
| Page(s) | 698 - 704 | |
| Section | Interdisciplinary physics and related areas of science and technology | |
| DOI | https://doi.org/10.1209/epl/i2000-00494-8 | |
| Published online | 01 September 2002 | |
Adsorption geometry of benzene on 
:
Results of first-principles calculations
1
Institut
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
Received:
5
June
2000
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
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